Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling operators
✍ Scribed by Walter C. Ermler; Jeffrey L. Tilson
- Book ID
- 119221149
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 267 KB
- Volume
- 1002
- Category
- Article
- ISSN
- 2210-271X
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Correlation-consistent valence basis sets were developed for the third-row main block Ž . elements K, Ca, GaᎏKr for use with relativistic effective core potentials. These basis sets are somewhat larger than double-zeta in size, with polarization functions, and are balanced for use in both Hartree᎐Fo
A two-component Kramers' restricted Hartree-Fock method (KRHF') has been developed for the polyatomic molecules with closed shell configurations. The present KRHF program utilizes the relativistic effective core potentials with spin-orbit operators at the Hartree-Fock (HF') level and produces molecu
The Kramers' restricted Hartree᎐Fock KRHF and second-order Ž . Møller᎐Plesset perturbation KRMP2 methods using relativistic effective core potentials Ž . RECP with spin᎐orbit operators and two-component spinors are extended to the unrestricted forms, KUHF and KUMP2. As in the conventional unrestrict