Cited by 255Advanced Chemical Physics StudiesAtomic and Molecular PhysicsAdvanced Physical and Chemical Molecular Interactions

The DOI matches its Crossref record; 311 of the 311 references it cites were found in a registry or an index.

Quantitative quantum chemistry

Helgaker, Trygve, Klopper, Wim, Tew, David P.·2008·Molecular Physics

DOI 10.1080/00268970802258591

Open this paper in CoChat — free account

Abstract

We review the current status of quantum chemistry as a predictive tool of chemistry and molecular physics, capable of providing highly accurate, quantitative data about molecular systems. We begin by reviewing wave-function based electronic-structure theory, emphasizing the N-electron hierarchy of coupled-cluster theory and the one-electron hierarchy of correlation-consistent basis sets. Following a discussion of the slow basis-set convergence of dynamical correlation and basis-set extrapolations, we consider the methods of explicit correlation, from the early work of Hylleraas in the 1920s to the latest developments in such methods, capable of yielding high-accuracy results in medium-sized basis sets. Next, we consider the small corrections to the electronic energy (high-order virtual excitations, vibrational, relativistic, and diagonal Born–Oppenheimer corrections) needed for high accuracy and conclude with a review of the composite methods and computational protocols of electronic-structure theory.

Integrity signals

Registry

Crossref · 10.1080/00268970802258591

Cites

311 of 311 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

This paper’s full text isn’t openly available, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,693
Molecular Spectra and Molecular Structure
Huber, K. P., & Herzberg, G. (1979) · Springer eBooks · doi:10.1007/978-1-4757-0961-2 · Cited by 16,156
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
Kendall, R. A., Dunning, T. H., & Harrison, R. J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462569 · Cited by 15,625
Dynamical Theory of Crystal Lattices
Born, M., Huang, K., & Lax, M. (1955) · American Journal of Physics · doi:10.1119/1.1934059 · Cited by 10,633
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
Woon, D. E., & Dunning, T. H. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464303 · Cited by 9,588
A fifth-order perturbation comparison of electron correlation theories
Raghavachari, K., Trucks, G. W., Pople, J. A., & Head‐Gordon, M. (1989) · Chemical Physics Letters · doi:10.1016/s0009-2614(89)87395-6 · Cited by 8,511
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
Purvis, G. D., & Bartlett, R. J. (1982) · The Journal of Chemical Physics · doi:10.1063/1.443164 · Cited by 6,523
Quadratic configuration interaction. A general technique for determining electron correlation energies
Pople, J. A., Head‐Gordon, M., & Raghavachari, K. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453520 · Cited by 4,546
Relativistic regular two-component Hamiltonians
van Lenthe, E., Baerends, E. J., & Snijders, J. G. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466059 · Cited by 4,384
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
Löwdin, P. (1955) · Physical Review · doi:10.1103/physrev.97.1474 · Cited by 3,628
Gaussian-2 theory for molecular energies of first- and second-row compounds
Curtiss, L. A., Raghavachari, K., Trucks, G. W., & Pople, J. A. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460205 · Cited by 3,440
Relativistic total energy using regular approximations
van Lenthe, E., Baerends, E. J., & Snijders, J. G. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467943 · Cited by 3,346
A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms
Petersson, G. A., & Al‐Laham, M. A. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460447 · Cited by 3,123
Quantum electrodynamical corrections to the fine structure of helium
Douglas, M., & Kroll, N. M. (1974) · Annals of Physics · doi:10.1016/0003-4916(74)90333-9 · Cited by 2,955
Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
Woon, D. E., & Dunning, T. H. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470645 · Cited by 2,936
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
Curtiss, L. A., Raghavachari, K., Redfern, P. C., Rassolov, V. A., & Pople, J. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477422 · Cited by 2,868
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
Montgomery, J. A. J., Frisch, M. J., Ochterski, J. W., & Petersson, G. A. (1999) · The Journal of Chemical Physics · doi:10.1063/1.477924 · Cited by 2,767
Encyclopedia of Computational Chemistry
(2003) · Wiley eBooks · doi:10.1002/0470845015 · Cited by 2,757
Molecular Electronic‐Structure Theory
Helgaker, T., Jørgensen, P., & Olsen, J. (2000) · doi:10.1002/9781119019572 · Cited by 2,594
Basis-set convergence of correlated calculations on water
Helgaker, T. U., Klopper, W., Henrik Koch, A., & Noga, J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473863 · Cited by 2,555
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
Heß, B. A. (1986) · Physical Review A · doi:10.1103/physreva.33.3742 · Cited by 2,520
Basis-set convergence in correlated calculations on Ne, N2, and H2O
Asger Halkier, A., Helgaker, T. U., Jørgensen, P., Klopper, W., Henrik Koch, A., Olsen, J., & Wilson, A. K. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(98)00111-0 · Cited by 2,193
Gaussian-4 theory
Curtiss, L. A., Redfern, P. C., & Raghavachari, K. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2436888 · Cited by 2,131
A simple and efficient CCSD(T)-F12 approximation
Adler, T. B., Knizia, G., & Werner, H. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2817618 · Cited by 2,024
A complete basis set model chemistry. VII. Use of the minimum population localization method
Montgomery, J. A. J., Frisch, M. J., Ochterski, J. W., & Petersson, G. A. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481224 · Cited by 1,932
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction
Peterson, K. A., Woon, D. E., & Dunning, T. H. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466884 · Cited by 1,850
J. Mol. Struct. (Theochem)
Singh, R., & Deb, B. (1996) · Journal of Molecular Structure THEOCHEM · doi:10.1016/s0166-1280(96)04676-3 · Cited by 1,817
The second-order approximate coupled cluster singles and doubles model CC2
Christiansen, O., Koch, H., & Jørgensen, P. (1995) · Chemical Physics Letters · doi:10.1016/0009-2614(95)00841-q · Cited by 1,817
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
Ochterski, J. W., Petersson, G. A., & Montgomery, J. A. J. (1996) · The Journal of Chemical Physics · doi:10.1063/1.470985 · Cited by 1,601
Molecular electronic-structure theory
Ratner, M. A. (2000) · Cited by 1,565
Gaussian-1 theory: A general procedure for prediction of molecular energies
Pople, J. A., Head‐Gordon, M., Fox, D. J., Raghavachari, K., & Curtiss, L. A. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456415 · Cited by 1,507
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
Peterson, K. A., Adler, T. B., & Werner, H. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2831537 · Cited by 1,465
Potential-Energy Curves for the X 1Σ g +, b 3Σ u +, and C 1Π u States of the Hydrogen Molecule
os, W. K., & Wolniewicz, L. (1965) · The Journal of Chemical Physics · doi:10.1063/1.1697142 · Cited by 1,389
Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
Boys, S. F. (1950) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1950.0036 · Cited by 1,378
The full CCSDT model for molecular electronic structure
Noga, J., & Bartlett, R. J. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452353 · Cited by 1,365
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
Almløf, J., & Taylor, P. R. (1987) · The Journal of Chemical Physics · doi:10.1063/1.451917 · Cited by 1,111
Ground State of Two-Electron Atoms
Pekeris, C. L. (1958) · Physical Review · doi:10.1103/physrev.112.1649 · Cited by 1,110
Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory
Martin, J. M. L., & de Oliveira, G. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479454 · Cited by 1,035
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations
Heß, B. A. (1985) · Physical Review A · doi:10.1103/physreva.32.756 · Cited by 1,018
Approximate relativistic corrections to atomic radial wave functions*
Cowan, R. D., & Griffin, D. C. (1976) · Journal of the Optical Society of America · doi:10.1364/josa.66.001010 · Cited by 986
Møller–Plesset theory for atomic ground state energies
Binkley, J. S., & Pople, J. A. (1975) · International Journal of Quantum Chemistry · doi:10.1002/qua.560090204 · Cited by 952
Modern Electronic Structure Theory
Yarkony, D. R. (2014) · WORLD SCIENTIFIC eBooks · doi:10.1142/1957 · Cited by 936
Revision of the Douglas-Kroll transformation
Jansen, G., & Heß, B. A. (1989) · Physical Review A · doi:10.1103/physreva.39.6016 · Cited by 932
Ab initio total atomization energies of small molecules — towards the basis set limit
Martin, J. M. L. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00898-6 · Cited by 887
HEAT: High accuracy extrapolated ab initio thermochemistry
Tajti, A., Szalay, P. G., Császár, A. G., Kállay, M., Gauß, J., Valeev, E. F., Flowers, B. A., Quesada, J. V., & Stanton, J. F. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1811608 · Cited by 826
�ber den Grundterm der Zweielektronenprobleme von H?, He, Li+, Be++ usw.
Hylleraas, E. A. (1930) · The European Physical Journal A · doi:10.1007/bf01397032 · Cited by 803
A complete basis set model chemistry. IV. An improved atomic pair natural orbital method
Montgomery, J. A. J., Ochterski, J. W., & Petersson, G. A. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467306 · Cited by 785
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
Karton, A., Rabinovich, E., Martin, J. M. L., & Ruščić, B. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2348881 · Cited by 758
Higher excitations in coupled-cluster theory
Kállay, M., & Śurján, P. R. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1383290 · Cited by 757
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited
Ruščić, B., Pinzón, R., Morton, M. L., von Laszewski, G., Bittner, S., Nijsure, S., Amin, K., Minkoff, M., & Wagner, A. F. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp047912y · Cited by 745
Regular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory
Chang, C., Pélissier, M., & Durand, P. (1986) · Physica Scripta · doi:10.1088/0031-8949/34/5/007 · Cited by 744
In pursuit of the ab initio limit for conformational energy prototypes
Császár, A. G., Allen, W. D., & Schaefer, H. F. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476449 · Cited by 718
Gaussian-1 theory of molecular energies for second-row compounds
Curtiss, L. A., Jones, C. W., Trucks, G. W., Raghavachari, K., & Pople, J. A. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458892 · Cited by 696
A new implementation of the full CCSDT model for molecular electronic structure
Scuseria, G. E., & Schaefer, H. F. (1988) · Chemical Physics Letters · doi:10.1016/0009-2614(88)80110-6 · Cited by 680
Accurate Adiabatic Treatment of the Ground State of the Hydrogen Molecule
os, W. K., & Wolniewicz, L. (1964) · The Journal of Chemical Physics · doi:10.1063/1.1725796 · Cited by 651
PNO-CI and PNO-CEPA studies of electron correlation effects
Werner, H., & Meyer, W. (1976) · Molecular Physics · doi:10.1080/00268977600100651 · Cited by 641
The Ground State of the Hydrogen Molecule
James, H. M., & Coolidge, A. S. (1933) · The Journal of Chemical Physics · doi:10.1063/1.1749252 · Cited by 630
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
Schwabe, T., & Grimme, S. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b608478h · Cited by 610
r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l
Kutzelnigg, W. (1985) · Theoretical Chemistry Accounts · doi:10.1007/bf00527669 · Cited by 609
A complete basis set model chemistry. III. The complete basis set-quadratic configuration interaction family of methods
Petersson, G. A., Tensfeldt, T. G., & Montgomery, J. A. J. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460448 · Cited by 604
Quasirelativistic theory equivalent to fully relativistic theory
Kutzelnigg, W., & Liu, W. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2137315 · Cited by 591
General orbital invariant MP2-F12 theory
Werner, H., Adler, T. B., & Manby, F. R. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2712434 · Cited by 542
Importance of Angular Correlations between Atomic Electrons
Schwartz, C. (1962) · Physical Review · doi:10.1103/physrev.126.1015 · Cited by 532
The CC3 model: An iterative coupled cluster approach including connected triples
Henrik Koch, A., Ove Christiansen, A., rgensen, P. J., de Merás, A. S., & Helgaker, T. U. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473322 · Cited by 512
Why CCSD(T) works: a different perspective
Stanton, J. F. (1997) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)01144-5 · Cited by 509
Rates of convergence of the partial-wave expansions of atomic correlation energies
Kutzelnigg, W., & Morgan, J. D. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462811 · Cited by 505
Initiation of explicitly correlated Slater-type geminal theory
Ten‐no, S. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.09.041 · Cited by 494
W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range
Boese, A. D., Oren, M., Atasoylu, O., Martin, J. M. L., Kállay, M., & Gauss, J. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1638736 · Cited by 483
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects
Handy, N. C., Yamaguchi, Y., & Schaefer, H. F. (1986) · The Journal of Chemical Physics · doi:10.1063/1.450020 · Cited by 429
Coupled-cluster methods including noniterative corrections for quadruple excitations
Bomble, Y. J., Stanton, J. F., Kállay, M., & Gauß, J. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1950567 · Cited by 426
Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation
Dyall, K. G. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473860 · Cited by 425
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Zhao, Y., Lynch, B. J., & Truhlar, D. G. (2004) · Physical Chemistry Chemical Physics · doi:10.1039/b416937a · Cited by 422
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
Karton, A., & Martin, J. M. L. (2005) · Theoretical Chemistry Accounts · doi:10.1007/s00214-005-0028-6 · Cited by 412
Logarithmic Terms in the Wave Functions of the Ground State of Two-Electron Atoms
Frankowski, K., & Pekeris, C. L. (1966) · Physical Review · doi:10.1103/physrev.146.46 · Cited by 410
Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions
Nyden, M. R., & Petersson, G. A. (1981) · The Journal of Chemical Physics · doi:10.1063/1.442208 · Cited by 408
The heat of formation of NCO
East, A. L. L., & Allen, W. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466062 · Cited by 402
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
Curtiss, L. A., Redfern, P. C., & Raghavachari, K. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2039080 · Cited by 393
Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories
Hirata, S. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp034596z · Cited by 389
Improving on the resolution of the identity in linear R12 ab initio theories
Valeev, E. F. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.07.061 · Cited by 387
W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
Boese, A. D., Oren, M., Atasoylu, O., Martin, J. M. L., Kallay, M., & Gauss, J. (2003) · CERN Document Server (European Organization for Nuclear Research) · Cited by 386
Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry
Petersson, G. A., Malick, D. K., Wilson, W. G., Ochterski, J. W., Montgomery, J. A. J., & Frisch, M. J. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477794 · Cited by 377
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
Bomble, Y. J., Quesada, J. V., Kállay, M., Michauk, C., Szalay, P. G., Császár, A. G., Gauß, J., & Stanton, J. F. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2206789 · Cited by 376
Ground State of the Helium Atom
Kinoshita, T. (1957) · Physical Review · doi:10.1103/physrev.105.1490 · Cited by 369
COUPLED-CLUSTER THEORY: AN OVERVIEW OF RECENT DEVELOPMENTS
Bartlett, R. J. (1995) · Advanced series in physical chemistry · doi:10.1142/9789812832115_0005 · Cited by 352
Rates of convergence and error estimation formulas for the Rayleigh–Ritz variational method
Hill, R. N. (1985) · The Journal of Chemical Physics · doi:10.1063/1.449481 · Cited by 345
Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets
Klopper, W., & Samson, C. C. M. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1461814 · Cited by 339
Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics
Zhao, Y., Lynch, B. J., & Truhlar, D. G. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp049253v · Cited by 327
The integral formulae for the variational solution of the molecular many-electron wave equation in terms of Gaussian functions with direct electronic correlation
Boys, S. F. (1960) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1960.0195 · Cited by 321
The correlation consistent composite approach (cc CA ): An alternative to the Gaussian-n methods
DeYonker, N. J., Cundari, T. R., & Wilson, A. K. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2173988 · Cited by 314
High-Accuracy ab Initio Rotation-Vibration Transitions for Water
B, O. L. P. A., Császár, A. G., Shirin, S. V., Zobov, N. F., Barletta, P., Tennyson, J., Schwenke, D. W., & Knowles, P. J. (2003) · Science · doi:10.1126/science.1079558 · Cited by 305
Density fitting in second-order linear-r12 Møller–Plesset perturbation theory
Manby, F. R. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1594713 · Cited by 301
The use of Gaussian (exponential quadratic) wave functions in molecular problems - I. General formulae for the evaluation of integrals
Singer, K. (1960) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1960.0196 · Cited by 296
Møller-plesset calculations taking care of the correlation CUSP
Klopper, W., & Kutzelnigg, W. (1987) · Chemical Physics Letters · doi:10.1016/0009-2614(87)80005-2 · Cited by 290
Re-examination of atomization energies for the Gaussian-2 set of molecules
Feller, D. F., & Peterson, K. A. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478747 · Cited by 282
Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates
Noga, J., & Kutzelnigg, W. (1994) · The Journal of Chemical Physics · doi:10.1063/1.468266 · Cited by 282
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
Ten‐no, S. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1757439 · Cited by 278
Explicitly correlated RMP2 for high-spin open-shell reference states
Knizia, G., & Werner, H. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2889388 · Cited by 277
Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO2
Ruščić, B., Pinzón, R., Morton, M. L., Srinivasan, N. K., Su, M., Sutherland, J. W., & Michael, J. V. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp056311j · Cited by 276
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
Heckert, M., Kállay, M., Tew, D. P., Klopper, W., & Gauß, J. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2217732 · Cited by 270
Computational determination of equilibrium geometry and dissociation energy of the water dimer
Klopper, W., de Rijdt, J. G. C. M. V. D.-V., & Duijneveldt, F. B. V. (2000) · Physical Chemistry Chemical Physics · doi:10.1039/a910312k · Cited by 264
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
Tew, D. P., Klopper, W., Neiß, C., & Hättig, C. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b617230j · Cited by 259
An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set
Feller, D. F., & Peterson, K. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475370 · Cited by 257
The determination of energies and wavefunctions with full electronic correlation
Boys, S. F., & Handy, N. C. (1969) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1969.0061 · Cited by 256
Perturbative treatment of the similarity transformed Hamiltonian in equation-of-motion coupled-cluster approximations
Stanton, J. F., & Gauß, J. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469817 · Cited by 253
New correlation factors for explicitly correlated electronic wave functions
Tew, D. P., & Klopper, W. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1999632 · Cited by 248
Nonadiabatic energies of the ground state of the hydrogen molecule
Wolniewicz, L. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469753 · Cited by 247
CC-R12, a correlation cusp corrected coupled-cluster method with a pilot application to the Be2 potential curve
Noga, J., Kutzelnigg, W., & Klopper, W. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)87034-m · Cited by 245
Piecewise polynomial configuration interaction natural orbital study of 1 s2 helium
Carroll, D. P., Silverstone, H. J., & Metzger, R. M. (1979) · The Journal of Chemical Physics · doi:10.1063/1.438187 · Cited by 245
The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work
Schwenke, D. W. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1824880 · Cited by 245
Many‐Electron Theory of Atoms, Molecules and Their Interactions
Si̇nanoğlu, O. (1964) · Advances in chemical physics · doi:10.1002/9780470143520.ch7 · Cited by 240
Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations
Dyall, K. G. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1413512 · Cited by 239
A priori calculation of molecular properties to chemical accuracy
Helgaker, T. U., Ruden, T. A., Jørgensen, P., Olsen, J., & Klopper, W. (2004) · Journal of Physical Organic Chemistry · doi:10.1002/poc.841 · Cited by 238
Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques
Klopper, W. (2001) · Molecular Physics · doi:10.1080/00268970010017315 · Cited by 235
Highly accurate calculations of molecular electronic structure
Klopper, W., Bak, K. L., Jørgensen, P., Olsen, J., & Helgaker, T. U. (1999) · Journal of Physics B Atomic Molecular and Optical Physics · doi:10.1088/0953-4075/32/13/201 · Cited by 221
From the Multiple-Well Master Equation to Phenomenological Rate Coefficients: Reactions on a C3H4 Potential Energy Surface
MILLER, J. A., & Klippenstein, S. J. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp0221082 · Cited by 219
A Study of the Franck-Condon Principle
Coolidge, A. S., James, H. M., & Present, R. D. (1936) · The Journal of Chemical Physics · doi:10.1063/1.1749818 · Cited by 213
Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds
Feller, D. F., Peterson, K. A., de Jong, W. A., & Dixon, D. A. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1532314 · Cited by 213
Multi-coefficient Gaussian-3 method for calculating potential energy surfaces
Fast, P. L., Sanchez, M. L., & Truhlar, D. G. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00493-5 · Cited by 209
Combined Configuration-Interaction—Hylleraas-Type Wave-Function Study of the Ground State of the Beryllium Atom
Sims, J. S., & Hagstrom, S. A. (1971) · Physical Review A · doi:10.1103/physreva.4.908 · Cited by 208
Perturbation theory of relativistic corrections
Kutzelnigg, W. (1989) · Zeitschrift für Physik D Atoms Molecules and Clusters · doi:10.1007/bf01436580 · Cited by 203
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
Gauß, J., Tajti, A., Kállay, M., Stanton, J. F., & Szalay, P. G. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2356465 · Cited by 203
Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations
Heckert, M., Kállay, M., & Gauß, J. (2005) · Molecular Physics · doi:10.1080/00268970500083416 · Cited by 197
The adiabatic approximation
Handy, N. C., & Lee, A. M. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00171-6 · Cited by 192
Solving the Schrödinger equation for helium atom and its isoelectronic ions with the free iterative complement interaction (ICI) method
Nakashima, H., & Nakatsuji, H. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2801981 · Cited by 191
Optimized Parameters for Scaling Correlation Energy
Fast, P. L., Corchado, J. C., Sanchez, M. L., & Truhlar, D. G. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp9900382 · Cited by 189
Quantitative Computational Thermochemistry of Transition Metal Species
DeYonker, N. J., Peterson, K. A., Steyl, G., Wilson, A. K., & Cundari, T. R. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp0715023 · Cited by 188
Quasirelativistic theory. II. Theory at matrix level
Liu, W., & Kutzelnigg, W. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2710258 · Cited by 184
Many-Electron Theory of Atoms and Molecules. II
Si̇nanoğlu, O. (1962) · The Journal of Chemical Physics · doi:10.1063/1.1732448 · Cited by 183
Energies and oscillator strengths for lithiumlike ions
Yan, Z.-C., Tambasco, M., & Drake, G. W. F. (1998) · Physical Review A · doi:10.1103/physreva.57.1652 · Cited by 181
Estimating the Hartree—Fock limit from finite basis set calculations
Jensen, F. (2005) · Theoretical Chemistry Accounts · doi:10.1007/s00214-005-0635-2 · Cited by 179
Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential points
Cencek, W., Rychlewski, J., Jaquet, R., & Kutzelnigg, W. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475702 · Cited by 177
Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model
Fliegl, H., Klopper, W., & Hättig, C. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1850094 · Cited by 175
Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights
Gordon, M. S., & Truhlar, D. G. (1986) · Journal of the American Chemical Society · doi:10.1021/ja00278a007 · Cited by 174
The adiabatic approximation I. The physical background of the Born-Handy ansatz
Kutzelnigg, W. (1997) · Molecular Physics · doi:10.1080/00268979709482675 · Cited by 172
Basis set convergence of post-CCSD contributions to molecular atomization energies
Karton, A., Taylor, P. R., & Martin, J. M. L. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2755751 · Cited by 168
Explicitly Correlated Wave Functions in Chemistry and Physics
(2003) · Progress in theoretical chemistry and physics · doi:10.1007/978-94-017-0313-0 · Cited by 165
Theoretical Study of the Thermochemistry of Molecules in the Si-O-H-C System
Ho, P., & Melius, C. F. (1995) · The Journal of Physical Chemistry · doi:10.1021/j100007a056 · Cited by 164
A calculation for the energies and wavefunctions for states of neon with full electronic correlation accuracy
Boys, S. F., & Handy, N. C. (1969) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1969.0062 · Cited by 160
Alternative formulation of the matrix elements in MP2‐R12 theory
Kedžuch, S., Milko, M., & Noga, J. (2005) · International Journal of Quantum Chemistry · doi:10.1002/qua.20744 · Cited by 153
Limiting values for Mo/ller–Plesset second-order correlation energies of polyatomic systems: A benchmark study on Ne, HF, H2O, N2, and He...He
Klopper, W. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469351 · Cited by 153
The barrier height of the F+H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations
Werner, H., Kállay, M., & Gauß, J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2822905 · Cited by 153
Relativistic perturbation theory. I. A new perturbation approach to the Dirac equation
Rutkowski, A. (1986) · Journal of Physics B Atomic and Molecular Physics · doi:10.1088/0022-3700/19/2/005 · Cited by 150
The correlation-consistent composite approach: Application to the G3/99 test set
DeYonker, N. J., Grimes, T. V., Yockel, S., Dinescu, A., Mintz, B. J., Cundari, T. R., & Wilson, A. K. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2236116 · Cited by 148
Beyond the Potential Energy Surface: Ab initio Corrections to the Born−Oppenheimer Approximation for H 2 O
Schwenke, D. W. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp0032513 · Cited by 141
Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. I. Second-order perturbation treatment for He, Be, H2, and LiH
Szalewicz, K., Jeziorski, B., Monkhorst, H. J., & Zabolitzky, J. G. (1983) · The Journal of Chemical Physics · doi:10.1063/1.444884 · Cited by 140
Anatomy of relativistic energy corrections in light molecular systems
Tarczay, G., Császár, A. G., Klopper, W., & Quiney, H. M. (2001) · Molecular Physics · doi:10.1080/00268970110073907 · Cited by 139
The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation
Valeev, E. F., & Sherrill, C. D. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1540626 · Cited by 139
Atomic Natural Orbital (ANO) Basis Sets for Quantum Chemical Calculations
Almløf, J., & Taylor, P. R. (1991) · Advances in quantum chemistry · doi:10.1016/s0065-3276(08)60366-4 · Cited by 138
Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO
Ruden, T. A., Helgaker, T. U., Jørgensen, P., & Olsen, J. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1780155 · Cited by 138
Many-electron explicitly correlated Gaussian functions. I. General theory and test results
Cencek, W., & Rychlewski, J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464293 · Cited by 136
A condition to remove the indeterminacy in interelectronic correlation functions
Boys, S. F., & Handy, N. C. (1969) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1969.0038 · Cited by 136
Explicitly correlated second-order perturbation theory using density fitting and local approximations
Werner, H., & Manby, F. R. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2150817 · Cited by 135
Theory of the expansion of wave functions in a gaussian basis
Kutzelnigg, W. (1994) · International Journal of Quantum Chemistry · doi:10.1002/qua.560510612 · Cited by 133
A first solution, for LiH, of a molecular transcorrelated wave equation by means of restricted numerical integration
Boys, S. F., & Handy, N. C. (1969) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1969.0120 · Cited by 132
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
Manby, F. R., Werner, H., Adler, T. B., & May, A. J. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2173247 · Cited by 130
A feasible transcorrelated method for treating electronic cusps using a frozen Gaussian geminal
Ten‐no, S. (2000) · Chemical Physics Letters · doi:10.1016/s0009-2614(00)01066-6 · Cited by 127
EXPERIMENT AND THEORY IN COMPUTATIONS OF THE He ATOM GROUND STATE
Schwartz, C. (2006) · International Journal of Modern Physics E · doi:10.1142/s0218301306004648 · Cited by 127
Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds
Feller, D. F., & Dixon, D. A. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp990596g · Cited by 126
Multi-Coefficient Correlation Method for Quantum Chemistry
Fast, P. L., Corchado, J. C., Sanchez, M. L., & Truhlar, D. G. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp9903460 · Cited by 125
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
A diagonal orbital-invariant explicitly-correlated coupled-cluster method
Tew, D. P., Klopper, W., & Hättig, C. (2008) · Chemical Physics Letters · doi:10.1016/j.cplett.2007.12.070 · Cited by 124
PCI-X, a parametrized correlation method containing a single adjustable parameter X
Siegbahn, P. E. M., Blomberg, M. R. A., & Svensson, M. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)00428-5 · Cited by 123
Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator
Kutzelnigg, W., & Liu, W. (2006) · Molecular Physics · doi:10.1080/00268970600662481 · Cited by 122
Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
Valeev, E. F. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b713938a · Cited by 121
Gaussian basis sets and the nuclear cusp problem
Klopper, W., & Kutzelnigg, W. (1986) · Journal of Molecular Structure THEOCHEM · doi:10.1016/0166-1280(86)80068-9 · Cited by 120
The adiabatic correction to molecular potential surfaces in the SCF approximation
Sellers, H., & Pulay, P. (1984) · Chemical Physics Letters · doi:10.1016/0009-2614(84)85277-x · Cited by 117
Interfacing relativistic and nonrelativistic methods. III. Atomic 4-spinor expansions and integral approximations
Dyall, K. G., & Enevoldsen, T. (1999) · The Journal of Chemical Physics · doi:10.1063/1.480353 · Cited by 117
Accurate quantum-chemical calculations: The use of Gaussian-type geminal functions in the treatment of electron correlation
Persson, B. J., & Taylor, P. R. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472432 · Cited by 116
Rates of convergence of variational calculations and of expectation values
Klahn, B., & Morgan, J. D. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447320 · Cited by 116
Interfacing relativistic and nonrelativistic methods. II. Investigation of a low-order approximation
Dyall, K. G. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477026 · Cited by 116
Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. III. Coupled cluster treatment for He, Be, H2, and LiH
Jeziorski, B., Monkhorst, H. J., Szalewicz, K., & Zabolitzky, J. G. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447315 · Cited by 115
CH 5 + : The story goes on. An explicitly correlated coupled-cluster study
Müller, H., Kutzelnigg, W., Noga, J., & Klopper, W. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473340 · Cited by 112
Benchmark calculations for two-electron systems using explicitly correlated Gaussian functions
Cencek, W., Komasa, J., & Rychlewski, J. (1995) · Chemical Physics Letters · doi:10.1016/0009-2614(95)01146-8 · Cited by 107
Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations
van Wüllen, C., & Michauk, C. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2133731 · Cited by 107
An explicitly correlated coupled cluster calculation of the helium–helium interatomic potential
Klopper, W., & Noga, J. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470440 · Cited by 106
Gaussian Correlation Functions: Two-Electron Systems
Lester, W. A., & Krauß, M. (1964) · The Journal of Chemical Physics · doi:10.1063/1.1726081 · Cited by 104
Basis Set Limit CCSD(T) Harmonic Vibrational Frequencies
Tew, D. P., Klopper, W., Heckert, M., & Gauß, J. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp070851u · Cited by 103
Ground-state energies for the helium isoelectronic series
Thakkar, A. J., & Koga, T. (1994) · Physical Review A · doi:10.1103/physreva.50.854 · Cited by 100
Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water
Pyykkö, P., Dyall, K. G., Császár, A. G., Tarczay, G., B, O. L. P. A., & Tennyson, J. (2001) · Physical Review A · doi:10.1103/physreva.63.024502 · Cited by 100
Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. IV. A simplified treatment of strong orthogonality in MBPT and coupled cluster calculations
Szalewicz, K., Zabolitzky, J. G., Jeziorski, B., & Monkhorst, H. J. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447984 · Cited by 99
Relativistic Hartree–Fock by means of stationary direct perturbation theory. I. General theory
Kutzelnigg, W., Ottschofski, E., & Franke, R. (1995) · The Journal of Chemical Physics · doi:10.1063/1.468701 · Cited by 98
A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation
Stanton, J. F., & Gauß, J. (1996) · Theoretical Chemistry Accounts · doi:10.1007/bf01127508 · Cited by 98
Thermodynamic Properties of the C5, C6, and C8 n-Alkanes from ab Initio Electronic Structure Theory
Pollack, L., Windus, T. L., de Jong, W. A., & Dixon, D. A. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp044564r · Cited by 98
A simple F12 geminal correction in multi-reference perturbation theory
Ten‐no, S. (2007) · Chemical Physics Letters · doi:10.1016/j.cplett.2007.09.006 · Cited by 95
The MP2 limit correction applied to coupled cluster calculations of the electronic dissociation energies of the hydrogen fluoride and water dimers
Klopper, W., & Lüthi, H. P. (1999) · Molecular Physics · doi:10.1080/00268979909482993 · Cited by 94
Many-electron explicitly correlated Gaussian functions. II. Ground state of the helium molecular ion He+2
Cencek, W., & Rychlewski, J. (1995) · The Journal of Chemical Physics · doi:10.1063/1.468682 · Cited by 91
Ab initio computations close to the one-particle basis set limit on the weakly bound van der Waals complexes benzene–neon and benzene–argon
Klopper, W., Lüthi, H. P., Brupbacher, T., & BAUDER, A. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467940 · Cited by 91
Density-gradient analysis for density functional theory: Application to atoms
Zupan, A., Perdew, J. P., Burke, K., & Caus�, M. (1997) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(1997)61:5 · Cited by 90
Coupled Cluster Theory and Multireference Configuration Interaction Study of FO, F2O, FO2, and FOOF
Feller, D. F., & Dixon, D. A. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp030267v · Cited by 90
Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. V. Cartesian Gaussian geminals and the neon atom
Wenzel, K. B., Zabolitzky, J. G., Szalewicz, K., Jeziorski, B., & Monkhorst, H. J. (1986) · The Journal of Chemical Physics · doi:10.1063/1.450918 · Cited by 89
Electron Correlation in Closed Shell Systems. I. Perturbation Theory Using Gaussian-Type Geminals
Pan, K., & King, H. F. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1677918 · Cited by 88
Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. II. Perturbation treatment through third order for He, Be, H2, and LiH
Szalewicz, K., Jeziorski, B., Monkhorst, H. J., & Zabolitzky, J. G. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445672 · Cited by 88
Sharp Regularity Results for Coulombic Many-Electron Wave Functions
Fournais, S., Hoffmann-Ostenhof, M., Hoffmann-Ostenhof, T., & S�rensen, T. �. (2005) · Communications in Mathematical Physics · doi:10.1007/s00220-004-1257-6 · Cited by 87
Accurate relativistic energies of one- and two-electron systems using Gaussian wave functions
Cencek, W., & Kutzelnigg, W. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472429 · Cited by 85
Towards the one-particle basis set limit of second-order correlation energies: MP2-R12 calculations on small Ben and Mgn clusters (n=1–4)
Klopper, W., & Almløf, J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466018 · Cited by 85
Estimated valence-level Lamb shifts for group 1 and group 11 metal atoms
Pyykkö, P., Tokman, M., & Labzowsky, L. N. (1998) · Physical Review A · doi:10.1103/physreva.57.r689 · Cited by 83
Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method
Ruden, T. A., Taylor, P. R., & Helgaker, T. U. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1583671 · Cited by 81
A formulation of multiple-reference CI with terms linear in the interelectronic distances
Gdanitz, R. J. (1993) · Chemical Physics Letters · doi:10.1016/0009-2614(93)89130-a · Cited by 80
The equivalence of explicitly correlated Slater and Gaussian functions in variational quantum chemistry computations
Rychlewski, J., Cencek, W., & Komasa, J. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)01108-7 · Cited by 79
Random tempering of Gaussian-type geminals. I. Atomic systems
Alexander, S. A., Monkhorst, H. J., & Szalewicz, K. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451543 · Cited by 79

Research works printed but not linked: 6

Singer , K and Longstaff , JVL . 1960 . Proc. R. Soc. Ser. A , 258 : 421
Jankowski , K . 1967 . Acta Phys. Pol. , 421 : XXXII
Jankowski , K . 1970 . Acta Phys. Pol. A , 669 : 37
Sinanoglu , O . 1964 . Adv. Chem. Phys. , VI : 315
Dahle , P . May 2004 . dr.philos thesis , May , University of Oslo .
Chase , MW Jr . 1998 . editor, NIST–JANAF Thermochemical Tables , 4th , Washington DC/AIP, New York : ACS .

Sorted by citations

An efficient and near linear scaling pair natural orbital based local coupled cluster method
Riplinger, C., & Neese, F. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4773581 · Cited by 1,969
Current Status of the AMOEBA Polarizable Force Field
Ponder, J. W., Wu, C., Ren, P., Pande, V. S., Chodera, J. D., Schnieders, M. J., Haque, I., Mobley, D. L., Lambrecht, D. S., DiStasio, R. A., et al. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp910674d · Cited by 1,440
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T. U., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K. (2012) · Chemical Reviews · doi:10.1021/cr2002239 · Cited by 709
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Neese, F., Hansen, A., & Liakos, D. G. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3173827 · Cited by 668
Explicitly Correlated Electrons in Molecules
Hättig, C., Klopper, W., Köhn, A., & Tew, D. P. (2011) · Chemical Reviews · doi:10.1021/cr200168z · Cited by 534

See all 255

Authors: Helgaker, T., Klopper, W., & Tew, D. P.
Affiliations: University of Oslo (NO)
Karlsruhe Institute of Technology (DE)
Corresponding author: Helgaker, Trygve
ORCID: Helgaker, Trygve
Klopper, Wim
Tew, David P.
Venue: Molecular Physics
Publisher: Informa UK Limited
Published: 2008-08-20
Volume: 106
Issue: 16-18
Pages: 2107-2143
ISSN: 0026-8976 (ISSN-L)
1362-3028
DOI: 10.1080/00268970802258591
OpenAlex: W1972497948
Cited by: 255
References: 311
Citations by year: 2026: 8 · 2025: 18 · 2024: 16 · 2023: 14 · 2022: 18 · 2021: 7 · 2020: 8 · 2019: 3 · 2018: 15 · 2017: 5 · 2016: 13 · 2015: 12 · 2014: 16 · 2013: 12 · 2012: 21
FWCI: 13.32
Type: journal article
Language: en
Open access: closed
Locations: Molecular Physics (publishedVersion)
Explore Bristol Research (publishedVersion)
Bristol Research (University of Bristol) (submittedVersion)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Atomic and Molecular Physics
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords: quantum chemistry, electronic structure theory, coupled-cluster theory, correlation consistent basis sets, basis set extrapolation, dynamic correlation, vibrational corrections, relativistic corrections, diagonal Born-Oppenheimer correction, composite methods

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

Quantitative quantum chemistry

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Claims other papers make about this one

Citations

Cites

Cited by

Related

Metadata

Record

About these checks