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Exchange repulsion between effective fragment potentials and ab initio molecules

✍ Scribed by Daniel D. Kemp; Jamie M. Rintelman; Mark S. Gordon; Jan H. Jensen


Book ID
105886426
Publisher
Springer
Year
2009
Tongue
English
Weight
285 KB
Volume
125
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


The effective fragment potential method.
✍ Katsuhisa Ohta; Yasunori Yoshioka; Keiji Morokuma; Kazuo Kitaura πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 501 KB

The effective fragment potential (ErP) approximation within the ab initio hi0 method is proposed. Only the active electrons of a molecule are explicitly taken into account. the rest of the molecule being replaced by an effective potential. Corrsldcring NH3 LIS 1 two-electron system. the potcnrial pa

Kramers' restricted hartreeβ€”fock method
✍ Sang Yeon Lee; Yoon Sup Lee πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 655 KB

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