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On the evaluation of analytic energy derivatives for correlated wave functions
Abstract
It is shown that to obtain the (2n)th and (2n+1)th energy gradients, it is only necessary to solve equations of the difficulty of the nth order coupled perturbed equations for the orbital and configuration interaction (CI) parameters. For example, to find analytic second and third energy derivatives for CI wave functions, it is only necessary to solve the first order coupled perturbed equations and some related equations, for the effects of orbital rotations. Similar results apply for gradients of energies derived using perturbation theory.
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Citations
Cited by
Coupled-cluster theory in quantum chemistry
Bartlett, R. J., & Musiał, M. (2007) · Reviews of Modern Physics · doi:10.1103/revmodphys.79.291 · Cited by 3,343
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
Gauss, J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466161 · Cited by 696
Scheiner, A. C., Scuseria, G. E., Rice, J. E., Lee, T. J., & Schaefer, H. F. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453655 · Cited by 408
Self-citationGeometric derivatives of excitation energies using SCF and DFT
Van Caillie, C., & Amos, R. D. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00646-6 · Cited by 403
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00182 · Cited by 396
Metadata
- Authors
- Handy, N. C., & Schaefer, H. F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1984-12-01
- Volume
- 81
- Issue
- 11
- Pages
- 5031-5033
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2022495401
- Cited by
- 880
- References
- 0
- FWCI
- 10.54
- Type
- journal article
- Language
- en
- Open access
- closed
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- Handy, N. C., & Schaefer, H. F. (1984). On the evaluation of analytic energy derivatives for correlated wave functions. The Journal of Chemical Physics. https://doi.org/10.1063/1.447489
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