Higher order alchemical derivatives from coupled perturbed self-consistent field theory
✍ Scribed by Lesiuk, Michał; Balawender, Robert; Zachara, Janusz
- Book ID
- 120058689
- Publisher
- American Institute of Physics
- Year
- 2012
- Tongue
- English
- Weight
- 464 KB
- Volume
- 136
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
A state-selective generalized Van Vleck perturbation theory (GVVPT), correct through third order, for the determination of the electronic structure of polyatomic molecules is presented. The method adapts Kirtman's GVVPT for use with complete active space self-consistent field (CASSCF), and orthogona
Cubic and quartic internal coordinate force constants are often obtained by a least-squares fit of a set of ab initio energies to an expansion of the potential energy. The reliability of such a procedure can now be determined, since analytic Cartesian cubic force constants are available which, when