The results of relativistic self-consistent field, complete active space self-consistent field and multireference configuration interaction calculations for the platinum hydride molecule are presented, using the spin-free no-pair Hamiltonian in a basis set expansion. Spin-orbit interaction effects a
Approximation methods for all-electron calculations. The formaldehyde molecule
โ Scribed by D.B. Cook; R. McWeeny
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 269 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
We present a new perturbation method for calculating electronic structure based on 1) intuitive choice of a non-symmetric Ho and 2) application of a Van Vleck type of degenerate perturbation theory. The connection with Sinanoglu's pair formalism is developed. ## 1. Introd~cction Recently, there ha
The pair-correlated configuration interaction (PCCI) method has been developed in this work to be an alternative to the traditional CI method for solving the correlation problem in closed-shell, ground-state molecules. The PCCI expansion is well defined on the localized molecular orbital description