Analytical force constants for MCSCF wave functions
β Scribed by Camp, R. N.; King, H. F.; McIver, J. W.; Mullally, D.
- Book ID
- 120292327
- Publisher
- American Institute of Physics
- Year
- 1983
- Tongue
- English
- Weight
- 467 KB
- Volume
- 79
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.445835
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π SIMILAR VOLUMES
We have developed a version of generalized valence bond GVB that overcomes the major weakness of the perfect pairing approximation without requiring a full transformation of the integrals at each step of the self-consistent orbital optimization. Ε½ . The method, called generalized valence bondαrestr
The originally proposed first-order correlation orbital method (L. Adamowicz and R.J. Bartlett, J. Chem. Phys. 86 ( 1987) 63 14) has been extended in order to include the MCSCF zeroth-order wave function. The present method is based on the perturbation theory with the zeroth-order Hamiltonian sugges