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Calculation of integrals for the lcao mo method in a basis of hydrogenic functions

✍ Scribed by B. K. Novosadov

Publisher
SP MAIK Nauka/Interperiodica
Year
1986
Tongue
English
Weight
466 KB
Volume
26
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES

Direct minimization of the energy functi
Direct minimization of the energy functional in LCAO–MO calculations
✍ R. Kari; B. T. Sutcliffe πŸ“‚ Article πŸ“… 1973 πŸ› John Wiley and Sons 🌐 English βš– 568 KB

## Abstract In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO‐MO‐MC‐SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed‐ and ope

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✍ Jan AlmlΓΆf; Trygve Helgaker πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 287 KB

Compact expressons are derived for the analytical gradient with a general MC SCF L.CAO wavefunction. Cancellations among the terms involved are shown to have important computational aspects, and substantial reductions of computer time may be achreved with a properly chosen basis set.