The DOI matches its OpenAlex record; 43 of the 43 references it cites were found in a registry or an index.
Third-order multireference perturbation theory The CASPT3 method
Abstract
Rayleigh-Schrödinger perturbation theory is applied to compute second and third-order correlation energies using complete active space self-consistent field (CASSCF) zeroth-order wavefunctions. The first-order wavefunction is expanded in a basis of internally contracted configurations. The zeroth-order Hamiltonian is a sum of one-electron effective Fock operators, which are invariant to unitary transformations among the active orbitals. Comparisons with FCI data are made for the singlet-triplet splitting of CH2 and the barrier height and exothermicity of the F + H2 reaction. Potential energy functions and spectroscopic data are computed for C2, CN, CO, CF,N2, NO, O2, and F2 using large basis sets. It is demonstrated that the third-order results (CASPT3) are significantly more accurate than the second-order (CASPT2) ones. The equilibrium distances and harmonic frequencies obtained with CASPT3 are found to be as accurate as MRCI and RCCSD(T) values, while dissociation energies are generally somewhat too small. Modifications of the zeroth-order Hamiltonian as recently proposed by Andersson are found to have a much smaller effect on the third-order energies than on the second-order ones.
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Cites
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648
Note on an Approximation Treatment for Many-Electron Systems
Møller, C., & Plesset, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,614
An efficient internally contracted multiconfiguration–reference configuration interaction method
Werner, H.-J., & Knowles, P. J. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455556 · Cited by 3,899
Self-citationAndersson, K., Malmqvist, P.-Å., & Roos, B. O. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462209 · Cited by 3,877
Second-order perturbation theory with a CASSCF reference function
Andersson, K., Malmqvist, P. A., Roos, B. O., Sadlej, A. J., & Wolinski, K. (1990) · The Journal of Physical Chemistry · doi:10.1021/j100377a012 · Cited by 3,331
Knowles, P. J., & Werner, H.-J. (1988) · Chemical Physics Letters · doi:10.1016/0009-2614(88)87412-8 · Cited by 2,858
Self-citationMethods of Electronic Structure Theory
(1977) · Springer eBooks · doi:10.1007/978-1-4757-0887-5 · Cited by 2,727
Convergence acceleration of iterative sequences. the case of scf iteration
Pulay, P. (1980) · Chemical Physics Letters · doi:10.1016/0009-2614(80)80396-4 · Cited by 2,612
Coupled cluster theory for high spin, open shell reference wave functions
Knowles, P. J., Hampel, C., & Werner, H.-J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465990 · Cited by 2,027
Self-citationHampel, C., Peterson, K. A., & Werner, H.-J. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)86093-w · Cited by 1,643
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Cited by
THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
Schmidt, M. W., & Gordon, M. S. (1998) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.49.1.233 · Cited by 678
Measurement and laser control of attosecond charge migration in ionized iodoacetylene
Kraus, P. M., Mignolet, B., Baykusheva, D., Rupenyan, A., Horný, L., Penka, E. F., Grassi, G., Tolstikhin, O. I., Schneider, J., Jensen, F., et al. (2015) · Science · doi:10.1126/science.aab2160 · Cited by 628
Shiozaki, T., Győrffy, W., Celani, P., & Werner, H.-J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3633329 · Cited by 561
Self-citationMalrieu, J. P., Caballol, R., Calzado, C. J., de Graaf, C., & Guihéry, N. (2014) · Chemical Reviews · doi:10.1021/cr300500z · Cited by 434
Cleland, D., Booth, G. H., & Alavi, A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3302277 · Cited by 395
Metadata
- Authors
- Werner, H.
- Venue
- Molecular Physics
- Publisher
- Taylor & Francis
- Published
- 1996-10-01
- Volume
- 89
- Issue
- 2
- Pages
- 645-661
- ISSN
- 0026-8976 (ISSN-L)
- OpenAlex
- W2068474360
- Cited by
- 696
- References
- 43
- FWCI
- 6.48
- Type
- journal article
- Language
- en
- Open access
- closed
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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).
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