𝔖 Bobbio Scriptorium
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Use of the SCF MO LCAO method for plotting state correlation diagrams

✍ Scribed by Yu. V. Mitrenin

Book ID
112358371
Publisher
Springer
Year
1984
Tongue
English
Weight
377 KB
Volume
19
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

Avoiding the use of integral lists in th
Avoiding the use of integral lists in the ab initio LCAO SCF MO method
✍ Brian J. Duke πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 357 KB

The suggestion is made that the storage of long lists of two-election repulsion integrals in the LCAO SCF MO merhod could be avoided if such integrals were evaluated at each SCF cycle and an initial set of eigcnvectors were available to lead to rapid convergkncc.'Rcsults are presented showing that t

Scaled one-electron hamiltonian model fo
Scaled one-electron hamiltonian model for open-shell LCAO–MO–SCF calculations: Comparison with the restricted open-shell method of roothaan
✍ Manas Banerjee; Sankar Prasad Bhattacharyya πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 556 KB

## Abstract The performance of a recently proposed scaled one‐electron Hamiltonian (SOEH) model is tested against parallel sets of restricted open‐shell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy com