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Second and third derivatives of variational energy expressions: Application to multiconfigurational self-consistent field wave functions
Abstract
General analytical expressions are given for the second and third derivatives of constrained variational energy expressions. It is pointed out that variational energy expressions and odd-order derivatives have a distinct advantage over nonvariational (e.g., perturbative) energy expressions and even-order derivatives. In particular, the first-order wave function suffices to determine the derivatives of the variational energy up to third order. The coupled-perturbed multiconfigurational SCF (MC-SCF) equations, obtained from the general results, are equivalent, with minor corrections, to the ones very recently presented by Osamura, Yamaguchi, and Schaefer. Explicit expressions are given for the second and third derivatives of the MC-SCF energy. Computational implementation is briefly discussed.
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Cited by
Linear and sublinear scaling formation of Hartree–Fock-type exchange matrices
Ochsenfeld, C., White, C. A., & Head-Gordon, M. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476741 · Cited by 342
Wu, D.-Y., Liu, X.-M., Huang, Y.-F., Ren, B., Xu, X., & Tian, Z.-Q. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp9050929 · Cited by 311
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Metadata
- Authors
- Pulay, P.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1983-04-15
- Volume
- 78
- Issue
- 8
- Pages
- 5043-5051
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1992684511
- Cited by
- 228
- References
- 0
- FWCI
- 13.98
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pulay, P. (1983). Second and third derivatives of variational energy expressions: Application to multiconfigurational self-consistent field wave functions. The Journal of Chemical Physics. https://doi.org/10.1063/1.445372
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