Cited by 694

The DOI matches its Crossref record; 397 of the 397 references it cites were found in a registry or an index.

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Helgaker, Trygve, Coriani, Sonia, Jørgensen, Poul, Kristensen, Kasper, Olsen, Jeppe, Ruud, Kenneth·2012·Chemical Reviews

DOI 10.1021/cr2002239

Open this paper in CoChat — free account

Abstract

Review of ab initio wave-function based approaches for calculation of molecular (response) properties

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

Integrity signals

Registry

Crossref · 10.1021/cr2002239

Cites

397 of 397 references verified0 citation errors · 0 not checkable

Statistics

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Items 201–397 of 397

Improving upon CCSD(T): ΛCCSD(T). I. Potential energy surfaces
Taube, A. G., & Bartlett, R. J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2830236 · Cited by 198
Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems
Hirata, S., Head-Gordon, M., & Bartlett, R. J. (1999) · The Journal of Chemical Physics · doi:10.1063/1.480443 · Cited by 196
Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3
GRAHAM, C., IMRIE, D. A., & RAAB, R. E. (1998) · Molecular Physics · doi:10.1080/00268979809482187 · Cited by 196
The quadrupole moments of dipolar molecules
Buckingham, A. D., & Longuet-Higgins, H. C. (1968) · Molecular Physics · doi:10.1080/00268976800100051 · Cited by 193
Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives
Jensen, L., Zhao, L. L., Autschbach, J., & Schatz, G. C. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2046670 · Cited by 191
Analytic second derivatives for general coupled-cluster and configuration-interaction models
Kállay, M., & Gauss, J. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1668632 · Cited by 190
Algebraic propagator approaches and intermediate-state representations. I. The biorthogonal and unitary coupled-cluster methods
Mertins, F., & Schirmer, J. (1996) · Physical Review A · doi:10.1103/physreva.53.2140 · Cited by 188
Calculation of spin-current densities using gauge-including atomic orbitals
Taubert, S., Sundholm, D., & Jusélius, J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3549567 · Cited by 186
Gas-phase NMR spectroscopy
Jameson, C. J. (1991) · Chemical Reviews · doi:10.1021/cr00007a005 · Cited by 183
Analytic first derivatives for general coupled-cluster and configuration interaction models
Kállay, M., Gauss, J., & Szalay, P. G. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1589003 · Cited by 181
Ab initio determination of the induced ring current in aromatic molecules
Juse´lius, J., & Sundholm, D. (1999) · Physical Chemistry Chemical Physics · doi:10.1039/a903847g · Cited by 180
The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
Puzzarini, C., Heckert, M., & Gauss, J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2912941 · Cited by 178
Solvent induced polarizabilities and hyperpolarizabilities of para-nitroaniline studied by reaction field linear response theory
Mikkelsen, K. V., Luo, Y., Ågren, H., & rgensen, P. J. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466767 · Cited by 178
An Alternative Approach to the g‐Matrix: Theory and Applications
Bolvin, H. (2006) · ChemPhysChem · doi:10.1002/cphc.200600051 · Cited by 176
The calculation of frequency-dependent polarizabilities as pseudo-energy derivatives
Rice, J. E., & Handy, N. C. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460558 · Cited by 174
Finite lifetime effects on the polarizability within time-dependent density-functional theory
Jensen, L., Autschbach, J., & Schatz, G. C. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1929740 · Cited by 171
Analytic energy gradients for the equation-of-motion coupled-cluster method: Implementation and application to the HCN/HNC system
Stanton, J. F., & Gauss, J. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466253 · Cited by 170
Ab initio values of the thermophysical properties of helium as standards
Hurly, J. J., & Moldover, M. R. (2000) · Journal of Research of the National Institute of Standards and Technology · doi:10.6028/jres.105.054 · Cited by 170
Parallel implementation of electronic structure energy, gradient, and Hessian calculations
Lotrich, V., Flocke, N., Ponton, M., Yau, A. D., Perera, A., Deumens, E., & Bartlett, R. J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2920482 · Cited by 169
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
Gomes, A. S. P., Jacob, C. R., & Visscher, L. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b805739g · Cited by 169
Investigation of an asymmetric triple-excitation correction for coupled-cluster energies
Crawford, T. D., & Stanton, J. F. (1998) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(1998)70:4/5<601::aid-qua6>3.0.co;2-z · Cited by 158
Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum
Maslen, P. E., Handy, N. C., Amos, R. D., & Jayatilaka, D. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463926 · Cited by 158
Frozen Natural Orbitals: Systematic Basis Set Truncation for Coupled-Cluster Theory
Taube, A. G., & Bartlett, R. J. (2005) · Collection of Czechoslovak Chemical Communications · doi:10.1135/cccc20050837 · Cited by 158
Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde
Vahtras, O., Ågren, H., rgensen, P. J., Jensen, H. J. A., Helgaker, T. U., & Olsen, J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463344 · Cited by 152
Self-citation
Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation
Visscher, L., & Saue, T. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1288371 · Cited by 151
Coupled cluster response functions revisited
Pedersen, T. B., & Koch, H. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473814 · Cited by 150
Coupled-cluster calculations of optical rotation
Ruud, K., Stephens, P. J., Devlin, F. J., Taylor, P. R., Cheeseman, J. R., & Frisch, M. J. (2003) · Chemical Physics Letters · doi:10.1016/s0009-2614(03)00667-5 · Cited by 148
Self-citation
The coupled-cluster revolution
Bartlett, R. J. (2010) · Molecular Physics · doi:10.1080/00268976.2010.531773 · Cited by 144
Molecular Properties from Combined QM/MM Methods. 2. Chemical Shifts in Large Molecules
Cui, Q., & Karplus, M. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp994154g · Cited by 143
Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches
Duboc, C., Ganyushin, D., Sivalingam, K., Collomb, M., & Neese, F. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp107823s · Cited by 142
Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane
Taube, A. G., & Bartlett, R. J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2902285 · Cited by 140
Volume polarization in reaction field theory
Zhan, C., Bentley, J., & Chipman, D. M. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475371 · Cited by 138
Computing coupled-cluster wave functions with arbitrary excitations
Kállay, M., & Śurján, P. R. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481925 · Cited by 138
Molecular magnetic properties within continuous transformations of origin of the current density
Zanasi, R., Lazzeretti, P., Malagoli, M., & Piccinini, F. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469109 · Cited by 138
Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results
Trofimov, A. B., Stelter, G., & Schirmer, J. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1504708 · Cited by 135
The polarizable embedding coupled cluster method
Sneskov, K., Schwabe, T., Kongsted, J., & Christiansen, O. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3560034 · Cited by 132
Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear‐Scaling Method
Ochsenfeld, C., Kußmann, J., & Koziol, F. (2004) · Angewandte Chemie International Edition · doi:10.1002/anie.200460336 · Cited by 131
The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism
Pecul, M., & Ruud, K. (2005) · Advances in quantum chemistry · doi:10.1016/s0065-3276(05)50009-1 · Cited by 130
Self-citation
Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method
Steindal, A. H., Ruud, K., Frediani, L., Aidas, K., & Kongsted, J. (2011) · The Journal of Physical Chemistry B · doi:10.1021/jp1101913 · Cited by 130
Self-citation
Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane
Tam, M. C., Russ, N. J., & Crawford, T. D. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1772352 · Cited by 129
Polarizabilities of CO, N2, HF, Ne, BH, and CH+ fromab initiocalculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions
Christiansen, O., Hättig, C., & Gauß, J. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477086 · Cited by 128
Calculation of frequency-dependent polarizabilities using coupled-cluster response theory
Kobayashi, R., Koch, H., & Jrgensen, P. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)00051-4 · Cited by 127
Self-citation
SPOCK.CI : A multireference spin-orbit configuration interaction method for large molecules
Kleinschmidt, M., Tatchen, J., & Marian, C. M. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2173246 · Cited by 126
Analysis of the errors in explicitly correlated electronic structure theory
May, A. J., Valeev, E. F., Polly, R., & Manby, F. R. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b507781h · Cited by 125
Charge penetration in dielectric models of solvation
Chipman, D. M. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474048 · Cited by 124
Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations
Slipchenko, L. V., & Krylov, A. I. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2006091 · Cited by 122
Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree–Fock theory
Kirtman, B., Gu, F. L., & Bishop, D. M. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481907 · Cited by 122
New techniques for evaluating parity-conserving and parity-violating contact interactions
Hiller, J. R., Sucher, J., & Feinberg, G. (1978) · Physical Review A · doi:10.1103/physreva.18.2399 · Cited by 117
A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets
Thorvaldsen, A. J., Ruud, K., Kristensen, K., Jørgensen, P., & Coriani, S. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2996351 · Cited by 114
Self-citation
Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method
Nakatsuji, H., Takashima, H., & Hada, M. (1995) · Chemical Physics Letters · doi:10.1016/0009-2614(94)01409-o · Cited by 112
Multiconfiguration linear response approach to the calculation of parity violating potentials in polyatomic molecules
Berger, R., & Qüack, M. (2000) · The Journal of Chemical Physics · doi:10.1063/1.480900 · Cited by 112
A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems
Sumowski, C. V., & Ochsenfeld, C. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp902876n · Cited by 111
Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution
Aidas, K., Kongsted, J., Osted, A., Mikkelsen, K. V., & Christiansen, O. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp0527094 · Cited by 111
Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules
Crawford, T. D., & Stephens, P. J. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp0774488 · Cited by 110
Fully analytic energy gradient in the fragment molecular orbital method
Nagata, T., Brorsen, K. R., Fedorov, D. G., Kitaura, K., & Gordon, M. S. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3568010 · Cited by 109
Selection of the reduced virtual space for correlated calculations. An application to the energy and dipole moment of H2O
Sosa, C., Geertsen, J., Trucks, G. W., et al. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)87399-3 · Cited by 109
Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas–Kroll–Hess transformation for the magnetic field and its application to atomic systems
Fukuda, R., Hada, M., & Nakatsuji, H. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1528933 · Cited by 109
Conformational Effects on the Optical Rotation of Alanine and Proline
Pecul, M., Ruud, K., Rizzo, A., & Helgaker, T. U. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp037663y · Cited by 108
Self-citation
Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules
Torrent‐Sucarrat, M., Solà, M., Duran, M., et al. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1521725 · Cited by 106
Sign change of hyperpolarizabilities of solvated water
Mikkelsen, K. V., Luo, Y., Ågren, H., & rgensen, P. J. (1995) · The Journal of Chemical Physics · doi:10.1063/1.468803 · Cited by 104
Quasirelativistic theory for magnetic shielding constants. II. Gauge-including atomic orbitals and applications to molecules
Fukuda, R., Hada, M., & Nakatsuji, H. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1528934 · Cited by 103
Theoretical approaches to the calculation of Raman optical activity spectra
Ruud, K., & Thorvaldsen, A. J. (2009) · Chirality · doi:10.1002/chir.20777 · Cited by 103
Self-citation
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory
Krykunov, M., & Autschbach, J. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2032428 · Cited by 103
Spin–orbit coupling constants in a multiconfiguration linear response approach
Vahtras, O., Ågren, H., rgensen, P. J., Jensen, H. J. A., Helgaker, T. U., & Olsen, J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462063 · Cited by 101
Self-citation
Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach
Yoo, S., Zahariev, F. E., Sok, S., & Gordon, M. S. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2992049 · Cited by 98
A second‐quantization approach to the analytical evaluation of response properties for perturbation‐dependent basis sets
Helgaker, T. U., & Almløf, J. (1984) · International Journal of Quantum Chemistry · doi:10.1002/qua.560260211 · Cited by 98
Self-citation
Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions
Levchenko, S. V., Wang, T., & Krylov, A. I. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1877072 · Cited by 97
Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations
Larsen, H., Olsen, J., Hättig, C., rgensen, P. J., Christiansen, O., & Gauß, J. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479460 · Cited by 96
Self-citation
Zero-field splittings from density functional calculations: Analysis and improvement of known methods
Schmitt, S., Jost, P., & van Wüllen, C. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3590362 · Cited by 95
Calculation of EPR g Tensors for Transition‐Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2)
Vancoillie, S., Malmqvist, P., & Pierloot, K. (2007) · ChemPhysChem · doi:10.1002/cphc.200700128 · Cited by 95
A coupled cluster polarization propagator method applied to CH+
Geertsen, J., & Oddershede, J. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451156 · Cited by 95
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
Coriani, S., Høst, S., Jansík, B., Thøgersen, L., Olsen, J., Jørgensen, P., Reine, S. S., Pawłowski, F., Helgaker, T. U., & Sałek, P. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2715568 · Cited by 92
Self-citation
Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory
Arbuznikov, A. V., Vaara, J., & Kaupp, M. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1636720 · Cited by 91
Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method
Koßmann, S., & Neese, F. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp105647c · Cited by 91
Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O
Rizzo, A., Helgaker, T. U., Ruud, K., Barszczewicz, A., Jaszuński, M., & rgensen, P. J. (1995) · The Journal of Chemical Physics · doi:10.1063/1.468949 · Cited by 90
Self-citation
On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2
Coriani, S., Halkier, A., Rizzo, A., & Ruud, K. (2000) · Chemical Physics Letters · doi:10.1016/s0009-2614(00)00793-4 · Cited by 88
Self-citation
Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD
Kjær, H., Sauer, S. P. A., & Kongsted, J. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3483197 · Cited by 88
Closed-shell coupled-cluster theory with spin-orbit coupling
Wang, F., Gauß, J., & van Wüllen, C. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2968136 · Cited by 88
Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals
Cheng, L., Xiao, Y., & Liu, W. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3283036 · Cited by 87
Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach
Ruud, K., Helgaker, T. U., Bak, K. L., Jørgensen, P., & Olsen, J. (1995) · Chemical Physics · doi:10.1016/0301-0104(95)00052-p · Cited by 86
Self-citation
Local correlation in coupled cluster calculations of molecular response properties
Russ, N. J., & Crawford, T. D. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.10.083 · Cited by 85
On the inherent divergence in the Møller-Plesset series. The neon atom — a test case
Christiansen, O., Olsen, J., Jørgensen, P., Koch, H., & Malmqvist, P. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00974-8 · Cited by 85
Self-citation
Coupled cluster response calculation of natural chiroptical spectra
Pedersen, T. B., Koch, H., & Ruud, K. (1999) · The Journal of Chemical Physics · doi:10.1063/1.477931 · Cited by 84
Self-citation
Full configuration interaction benchmark calculations of first-order one-electron properties of BH and HF
Halkier, A., Larsen, H., Olsen, J., rgensen, P. J., & Gauß, J. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478042 · Cited by 83
Self-citation
A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients
Hald, K., Halkier, A., Jørgensen, P., Coriani, S., Hättig, C., & Helgaker, T. U. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1531106 · Cited by 82
Self-citation
Molecular Response Method for Solvated Molecules in Nonequilibrium Solvation
Mikkelsen, K. V., & Sylvester‐Hvid, K. O. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp9535405 · Cited by 80
Improving upon CCSD(T): ΛCCSD(T). II. Stationary formulation and derivatives
Taube, A. G., & Bartlett, R. J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2830237 · Cited by 80
The accuracy of molecular dipole moments in standard electronic structure calculations
Bak, K. L., Gauß, J., Helgaker, T. U., Jørgensen, P., & Olsen, J. (2000) · Chemical Physics Letters · doi:10.1016/s0009-2614(00)00198-6 · Cited by 80
Self-citation
Development and application of the analytical energy gradient for the normalized elimination of the small component method
Zou, W., Filatov, M. J., & Cremer, D. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3603454 · Cited by 79
Density Matrix Perturbation Theory
Niklasson, A. M. N., & Challacombe, M. (2004) · Physical Review Letters · doi:10.1103/physrevlett.92.193001 · Cited by 77
Quantum algorithm for molecular properties and geometry optimization
Kassal, I., & Aspuru-Guzik, A. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3266959 · Cited by 76
Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties
Freundorfer, K., Kats, D., Korona, T., & Schütz, M. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3506684 · Cited by 76
Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules
Tellgren, E. I., Helgaker, T. U., & Soncini, A. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b822262b · Cited by 75
Self-citation
Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations
Lutnæs, O. B., Teale, A. M., Helgaker, T. U., Tozer, D. J., Ruud, K., & Gauß, J. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3242081 · Cited by 75
Self-citation
Coupled cluster methods including triple excitations for excited states of radicals
Smith, C. E., King, R. A., & Crawford, T. D. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1835953 · Cited by 75
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation
Pedone, A., Biczysko, M., & Barone, V. (2010) · ChemPhysChem · doi:10.1002/cphc.200900976 · Cited by 74
Analytic derivatives for the Cholesky representation of the two-electron integrals
Aquilante, F., Lindh, R. H., & Pedersen, T. B. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2955755 · Cited by 73
Two‐Photon Absorption Circular Dichroism: A New Twist in Nonlinear Spectroscopy
Toro, C., Boni, L. D., Lin, N., Santoro, F., Rizzo, A., & Hernandez, F. E. (2010) · Chemistry - A European Journal · doi:10.1002/chem.200902286 · Cited by 73
Analytic gradients for the state-specific multireference coupled cluster singles and doubles model
Prochnow, E., Evangelista, F. A., Schaefer, H. F., Allen, W. D., & Gauß, J. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3204017 · Cited by 71
Quasienergy formulation of damped response theory
Kristensen, K., Kauczor, J., Kjærgaard, T., & Jørgensen, P. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3173828 · Cited by 71
Self-citation
Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models
Kongsted, J., Nielsen, C. B. O., Mikkelsen, K. V., Christiansen, O., & Ruud, K. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2424713 · Cited by 70
Self-citation
A polarizable continuum model for molecules at diffuse interfaces
Frediani, L., Cammi, R., Corni, S., & Tomasi, J. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1643727 · Cited by 70
Time-Independent Coupled-Cluster Theory of the Polarization Propagator
Moszyński, R., Żuchowski, P. S., & Jeziorski, B. (2005) · Collection of Czechoslovak Chemical Communications · doi:10.1135/cccc20051109 · Cited by 70
Calculation of Electronicg-Tensors using Coupled Cluster Theory
Gauß, J., Kállay, M., & Neese, F. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9028535 · Cited by 68
The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients
Rizzo, A., Hättig, C., Fernández, B., & Koch, H. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1491402 · Cited by 67
How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models
Kongsted, J., & Mennucci, B. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp074343w · Cited by 66
The ab initio calculation of molecular electric, magnetic and geometric properties
Bast, R., Ekström, U., Gao, B., Helgaker, T. U., Ruud, K., & Thorvaldsen, A. J. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp01647k · Cited by 66
Self-citation
Correlated calculations of molecular dynamic polarizabilities
Rozyczko, P. B., Perera, S. A., Nooijen, M., & Bartlett, R. J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474917 · Cited by 65
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
Li, H., Fedorov, D. G., Nagata, T., et al. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21363 · Cited by 63
Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone
Maurice, D., & Head‐Gordon, M. (1999) · Molecular Physics · doi:10.1080/00268979909483096 · Cited by 63
Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons
Falden, H. H., Falster-Hansen, K. R., Bak, K. L., Rettrup, S., & Sauer, S. P. A. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9037123 · Cited by 62
Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer
Kowalski, K., Krishnamoorthy, S., Villa, O., Hammond, J. R., & Govind, N. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3385315 · Cited by 62
Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory
Filatov, M. J., & Cremer, D. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1844298 · Cited by 62
Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems
Izmaylov, A. F., Brothers, E. N., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2404667 · Cited by 61
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
Ganyushin, D., Gilka, N., Taylor, P. R., Marian, C. M., & Neese, F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3367718 · Cited by 61
Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method
Osted, A., Kongsted, J., Mikkelsen, K. V., Åstrand, P., & Christiansen, O. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2176615 · Cited by 60
Analytical calculation of full configuration interaction response properties: Application to Be
Koch, H., & Harrison, R. J. (1991) · The Journal of Chemical Physics · doi:10.1063/1.461373 · Cited by 60
An efficient finite field approach for calculating static electric polarizabilities of periodic systems
Kudin, K. N., & Scuseria, G. E. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1315999 · Cited by 58
Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian
Cheng, L., & Gauß, J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3601056 · Cited by 58
Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory
Larsen, H., Joørgensen, P., Olsen, J., & Helgaker, T. U. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1318745 · Cited by 57
Self-citation
Coupled‐cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled‐cluster method
Cammi, R. (2010) · International Journal of Quantum Chemistry · doi:10.1002/qua.22884 · Cited by 57
4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds
Bast, R., Jusélius, J., & Saue, T. (2008) · Chemical Physics · doi:10.1016/j.chemphys.2008.10.040 · Cited by 55
Theoretical Study of the Electronic Gas-Phase Spectrum of Glycine, Alanine, and Related Amines and Carboxylic Acids
Osted, A., Kongsted, J., & Christiansen, O. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp045697f · Cited by 54
Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies
Fliegl, H., Hättig, C., & Klopper, W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2161183 · Cited by 53
Ab InitioLinear Scaling Response Theory: Electric Polarizability by Perturbed Projection
Weber, V., Niklasson, A. M. N., & Challacombe, M. (2004) · Physical Review Letters · doi:10.1103/physrevlett.92.193002 · Cited by 53
Linear response functions for a vibrational configuration interaction state
Christiansen, O., Kongsted, J., Paterson, M. J., & Luis, J. M. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2400226 · Cited by 52
Ab initio study of magnetochiral birefringence
Coriani, S., Pecul, M., Rizzo, A., Jo̸rgensen, P., & Jaszuński, M. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1504706 · Cited by 51
Self-citation
Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
Caricato, M., Mennucci, B., Scalmani, G., Trucks, G. W., & Frisch, M. J. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3314221 · Cited by 51
Editorial Note: Experimental Observation of Optical Rotation Generated in Vacuum by a Magnetic Field [Phys. Rev. Lett.96, 110406 (2006)]
Zavattini, E., Zavattini, G., Ruoso, G., POLACCO, E., Milotti, E., Karuza, M., Gastaldi, U., Domenico, G. D., Valle, F. D., Cimino, R., et al. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.129901 · Cited by 50
Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions
Hanauer, M., & Köhn, A. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3238237 · Cited by 50
Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree–Fock theory
Larsen, H., Helgaker, T. U., Olsen, J., & Jørgensen, P. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1415082 · Cited by 48
Self-citation
Electronic Structure of the Cysteine Thiyl Radical: A DFT and Correlated ab Initio Study
van Gastel, M., Lubitz, W., Laßmann, G., & Neese, F. (2004) · Journal of the American Chemical Society · doi:10.1021/ja038813l · Cited by 48
Damped response theory description of two-photon absorption
Kristensen, K., Kauczor, J., Thorvaldsen, A. J., Jørgensen, P., Kjærgaard, T., & Rizzo, A. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3595280 · Cited by 48
Self-citation
Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules
Quiney, H. M., & Belanzoni, P. (2002) · Chemical Physics Letters · doi:10.1016/s0009-2614(01)01483-x · Cited by 47
Charge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx
Musiał, M., & Bartlett, R. J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3511783 · Cited by 47
On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution
Pedersen, T. B., Kongsted, J., Crawford, T. D., & Ruud, K. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3054301 · Cited by 46
Self-citation
Correlated calculations of the rotationalg-tensor and origin independent magnetizability surface of BH
Sauer, S. P. A., Oddershede, J., & Geertsen, J. (1992) · Molecular Physics · doi:10.1080/00268979200101451 · Cited by 46
Jones birefringence in gases: Ab initio electron correlated results for atoms and linear molecules
Rizzo, A., & Coriani, S. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1622927 · Cited by 46
Self-citation
Spin-Interactions and the Non-relativistic Limit of Electrodynamics
Saue, T. (2005) · Advances in quantum chemistry · doi:10.1016/s0065-3276(05)48020-x · Cited by 45
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases
Vancoillie, S., Chalupský, J., Ryde, U., Solomon, E. I., Pierloot, K., Neese, F., & Rulı́šek, L. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp103098r · Cited by 45
Review of biorthogonal coupled cluster representations for electronic excitation
Schirmer, J., & Mertins, F. (2009) · Theoretical Chemistry Accounts · doi:10.1007/s00214-009-0597-x · Cited by 45
Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling
Kjærgaard, T., Jørgensen, P., Olsen, J., Coriani, S., & Helgaker, T. U. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2961039 · Cited by 42
Self-citation
The Calculation of Indirect Nuclear Spin–Spin Coupling Constants in Large Molecules
Watson, M. A., Sałek, P., Macák, P., Jaszuński, M., & Helgaker, T. U. (2004) · Chemistry - A European Journal · doi:10.1002/chem.200306065 · Cited by 42
Self-citation
Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals
Jagau, T., Prochnow, E., Evangelista, F. A., et al. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3370847 · Cited by 42
Local correlation domains for coupled cluster theory: optical rotation and magnetic-field perturbations
Russ, N. J., & Crawford, T. D. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b804119a · Cited by 41
Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree−Fock and Kohn−Sham Response Theories
Kjærgaard, T., Jørgensen, P., Thorvaldsen, A. J., Sałek, P., & Coriani, S. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct9001625 · Cited by 41
Self-citation
Quantitative prediction of gas-phase N15 and P31 nuclear magnetic shielding constants
Prochnow, E., & Auer, A. A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3310282 · Cited by 40
The problematic case of ( S )-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion
Crawford, T. D., Tam, M. C., & Abrams, M. L. (2007) · Molecular Physics · doi:10.1080/00268970701598097 · Cited by 39
Gas phase optical rotation calculated from coupled cluster theory with zero‐point vibrational corrections from density functional theory
Pedersen, T. B., Kongsted, J., & Crawford, T. D. (2009) · Chirality · doi:10.1002/chir.20778 · Cited by 39
A CC2 dielectric continuum model and a CC2 molecular mechanics model
Osted, A., Kongsted, J., Mikkelsen, K. V., & Christiansen, O. (2003) · Molecular Physics · doi:10.1080/0026897031000109338 · Cited by 39
Linear response CC2 triplet excitation energies
Hald, K., Hättig, C., Yeager, D. L., & Jørgensen, P. (2000) · Chemical Physics Letters · doi:10.1016/s0009-2614(00)00933-7 · Cited by 38
Self-citation
Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach
Ishida, T., Hirata, F., & Kato, S. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479083 · Cited by 38
On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS
Coriani, S., Halkier, A., Jonsson, D., Gauß, J., Rizzo, A., & Christiansen, O. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1562198 · Cited by 38
Self-citation
Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory
Ligabue, A., Sauer, S. P. A., & Lazzeretti, P. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2721536 · Cited by 38
First-order MP2 molecular properties in a relativistic framework
van Stralen, J. N. P., Visscher, L., Larsen, C. V., & Jensen, H. J. A. (2004) · Chemical Physics · doi:10.1016/j.chemphys.2004.10.018 · Cited by 37
Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH
Auer, A. A., Gauß, J., & Pecul, M. (2003) · Chemical Physics Letters · doi:10.1016/s0009-2614(02)01825-0 · Cited by 37
Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model
Neiß, C., & Hättig, C. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2716662 · Cited by 36
Coupled-cluster dynamic polarizabilities including triple excitations
Hammond, J. R., de Jong, W. A., & Kowalski, K. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2929840 · Cited by 35
Optical activity in conformationally flexible molecules: a theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene
Crawford, T. D., & Allen, W. D. (2009) · Molecular Physics · doi:10.1080/00268970902729277 · Cited by 35
The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3
Pawłowski, F., Jørgensen, P., & Hättig, C. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.04.055 · Cited by 35
Self-citation
Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling
Wang, F., & Gauß, J. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3245954 · Cited by 34
The analytical gradient of dual-basis resolution-of-the-identity second-order Møller–Plesset perturbation theory
DiStasio, R. A., Steele, R. P., & Head‐Gordon, M. (2007) · Molecular Physics · doi:10.1080/00268970701624687 · Cited by 34
A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction
Coriani, S., Helgaker, T. U., Jørgensen, P., & Klopper, W. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1788634 · Cited by 33
Self-citation
Electroweak quantum chemistry for nuclear-magnetic-resonance-shielding constants: Impact of electron correlation
Laubender, G., & Berger, R. (2006) · Physical Review A · doi:10.1103/physreva.74.032105 · Cited by 33
Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques
Michauk, C., & Gauß, J. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2751161 · Cited by 33
Quadratic Response Functions in a Second-Order Polarization Propagator Framework
Olsen, J., Jørgensen, P., Helgaker, T. U., & Oddershede, J. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp054207w · Cited by 32
Self-citation
An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties
Coriani, S., Kjærgaard, T., Jørgensen, P., Ruud, K., Huh, J., & Berger, R. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct900506c · Cited by 31
Self-citation
On the divergent behavior of Møller–Plesset perturbation theory for the molecular electric dipole moment
Larsen, H., Halkier, A., Olsen, J., & Jørgensen, P. (2000) · The Journal of Chemical Physics · doi:10.1063/1.480665 · Cited by 30
Self-citation
CC3 triplet excitation energies using an explicit spin coupled excitation space
Hald, K., Hättig, C., Olsen, J., & Jørgensen, P. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1388042 · Cited by 30
Self-citation
Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems
Izmaylov, A. F., & Scuseria, G. E. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2790024 · Cited by 29
Small Closed-Form CI Expansions for Electronic g-Tensor Calculations
Lushington, G. H. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp9937656 · Cited by 29
Birefringences: A Challenge for Both Theory and Experiment
Rizzo, A., & Coriani, S. (2005) · Advances in quantum chemistry · doi:10.1016/s0065-3276(05)50008-x · Cited by 29
Self-citation
Analytical Energy Gradients for Excited-State Coupled-Cluster Methods: Automated Algebraic Derivation of First Derivatives for Equation-of-Motion Coupled-Cluster and Similarity Transformed Equation-of-Motion Coupled-Cluster Theories
Wladyslawski, M., & Nooijen, M. (2005) · Advances in quantum chemistry · doi:10.1016/s0065-3276(05)49001-2 · Cited by 29
THE INTERNATIONAL SERIES OF MONOGRAPHS ON PHYSICS
(2005) · Oxford University Press eBooks · doi:10.1093/acprof:oso/9780198528159.002.0001 · Cited by 29
Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters
Weijo, V., Bast, R., Manninen, P., Saue, T., & Vaara, J. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2436886 · Cited by 28
On the influence of nuclear fluctuations on calculated NMR shieldings of benzene and ethylene: a Feynman path integral–ab initio investigation*
Böhm, M. C., Schulte, J., & Ramírez, R. (2001) · International Journal of Quantum Chemistry · doi:10.1002/qua.8108 · Cited by 28
On the Extensivity Problem in Coupled-Cluster Property Evaluation
Sekino, H., & Bartlett, R. J. (1999) · Advances in quantum chemistry · doi:10.1016/s0065-3276(08)60459-1 · Cited by 27
Magnetic field dependence of nuclear magnetic shielding in closed-shell atomic systems
Vaara, J., Manninen, P., & Lounila, J. (2003) · Chemical Physics Letters · doi:10.1016/s0009-2614(03)00502-5 · Cited by 27
Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions
Hrobárik, P., Malkina, O. L., Malkin, V. G., & Kaupp, M. (2008) · Chemical Physics · doi:10.1016/j.chemphys.2008.10.028 · Cited by 26
Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-ζ basis sets
Yang, J., & Hättig, C. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3204388 · Cited by 25
First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom
Klopper, W., Coriani, S., Helgaker, T. U., & Jørgensen, P. (2004) · Journal of Physics B Atomic Molecular and Optical Physics · doi:10.1088/0953-4075/37/18/015 · Cited by 22
Self-citation
Analytical force constant calculation as a minimization problem
Sellers, H. (1986) · International Journal of Quantum Chemistry · doi:10.1002/qua.560300309 · Cited by 21
Divergent behavior of Mo/ller–Plesset perturbation theory for molecular electric dipole and quadrupole moments
Halkier, A., Larsen, H., Olsen, J., & rgensen, P. J. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478663 · Cited by 18
Self-citation
A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method
Beck, E. V., Stahlberg, E. A., Burggraf, L. W., & Blaudeau, J. (2008) · Chemical Physics · doi:10.1016/j.chemphys.2008.01.018 · Cited by 17
Analytic calculation of first-order molecular properties at the explicitly correlated second-order Møller–Plesset level: Basis-set limits for the molecular quadrupole moments of BH and HF
Kordel, E., Villani, C., & Klopper, W. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1924591 · Cited by 17
Analytical nuclear gradients for the MP2-R12 method
Kordel, E., Villani, C., & Klopper, W. (2007) · Molecular Physics · doi:10.1080/00268970701594013 · Cited by 17
Analytical infrared intensities for periodic systems with local basis sets
Izmaylov, A. F., & Scuseria, G. E. (2008) · Physical Review B · doi:10.1103/physrevb.77.165131 · Cited by 15
Relativistic effects on interaction-induced electric properties of weakly interacting systems: The HF…AuH dimer
Avramopoulos, A., Παπαδόπουλος, Μ. Γ., & Sadlej, A. J. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1520131 · Cited by 14
On the Accuracy of Computed Excited-State Dipole Moments
King, R. A. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp800867x · Cited by 14
Effect of Substituents and Conformations on the Optical Rotations of Cyclic Oxides and Related Compounds. Relationship between the Anomeric Effect and Optical Rotation1
Wiberg, K. B., Wilson, S. M., Wang, Y., Vaccaro, P. H., Cheeseman, J. R., & Luderer, M. R. (2007) · The Journal of Organic Chemistry · doi:10.1021/jo070816j · Cited by 13
Nonlinear optical response of molecule in inhomogeneous solvation environment: A response theory formalism
Jørgensen, S., Ratner, M. A., & Mikkelsen, K. V. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1400127 · Cited by 13
Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level
Höfener, S., Hättig, C., & Klopper, W. (2010) · Zeitschrift für Physikalische Chemie · doi:10.1524/zpch.2010.6132 · Cited by 12
Lagrangian approach for geometrical derivatives and nonadiabatic coupling terms in MRCISD
Khait, Y. G., Theis, D., & Hoffmann, M. R. (2010) · Molecular Physics · doi:10.1080/00268976.2010.521777 · Cited by 12
CORRELATED ELECTRONIC STRUCTURE NONLINEAR RESPONSE METHODS FOR STRUCTURED ENVIRONMENTS
Mikkelsen, K. V. (2006) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.57.032905.104740 · Cited by 12
Cubic nonlinear optical response of a molecule in an inhomogeneous solvation environment: A response theory formalism
Jørgensen, S., Ratner, M. A., & Mikkelsen, K. V. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1469611 · Cited by 11
Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
Hättig, C., & Yang, J. (2010) · Zeitschrift für Physikalische Chemie · doi:10.1524/zpch.2010.6112 · Cited by 6
A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory
Helgaker, T. U., Hennum, A. C., & Klopper, W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2198527 · Cited by 5
Self-citation

Quantum computational chemistry
McArdle, S., Endo, S., Aspuru-Guzik, A., Benjamin, S. C., & Yuan, X. (2020) · Reviews of Modern Physics · doi:10.1103/revmodphys.92.015003 · Cited by 1,621
The Dalton quantum chemistry program system
Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., et al. (2014) · WIREs Computational Molecular Science · doi:10.1002/wcms.1172 · Cited by 1,504
Self-citation
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Barone, V., Biczysko, M., & Bloino, J. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp53413h · Cited by 461
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Saitow, M., Becker, U., Riplinger, C., Valeev, E. F., & Neese, F. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4981521 · Cited by 423
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
Bloino, J., & Barone, V. (2012) · The Journal of Chemical Physics · doi:10.1063/1.3695210 · Cited by 397

See all 694

Authors: Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K.
Venue: Chemical Reviews
Publisher: American Chemical Society (ACS)
Published: 2012-01-11
Volume: 112
Issue: 1
Pages: 543-631
ISSN: 0009-2665 (ISSN-L)
1520-6890
DOI: 10.1021/cr2002239
OpenAlex: W2321842368
Cited by: 694
References: 397
FWCI: 2.95
Type: journal article
Language: en
Open access: closed

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Self-check

Citations

Cites

Cited by

Metadata

Record

About these checks

Data sources