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Density matrix methods in orbital optimization for MCSCF calculations

โœ Scribed by Claude Garrod

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
325 KB
Volume
13
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Abstract

The problem considered is that of selecting the finite orbital basis which will minimize the energy in a given size CI calculation. (1) A oneโ€body operator is defined which has as eigenfunctions the desired optimal basis. The operator is defined in terms of the basis which leads to a selfโ€consistency problem of Hartreeโ€Fock type. (2) A method of successive orbital rotations is defined which is shown to have desirable convergence properties.

๐Ÿ“œ SIMILAR VOLUMES

A technique for orbital exponent optimiz
A technique for orbital exponent optimization in ab initio HFSCFLCAOMO calculations
โœ G. M. Loubriel; R. G. Selsby ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 497 KB

## Abstract A technique for Slater orbital exponent optimization in an HF๏ฃฟSCF๏ฃฟLCAO๏ฃฟMO calculation is proposed in which orbital exponent variation is incorporated into the SCF scheme. This is accomplished by rewriting Slater's rules so that the shielding terms depend on the molecular charge distribu