✦ LIBER ✦

Exponential transformation of molecular orbitals. II. General formulation for UHF calculations and application to diatomics and molecular fragments

✍ Scribed by A. Bruceñta; P. Vermeulin; P. Archirel; G. Berthier

Book ID: 104580435
Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 729 KB
Volume: 20
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560200612

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✦ Synopsis

Abstract

The exponential transformation of the molecular orbitals, that has been previously used to achieve a process with a convergence of quadratic quality in SCF closed‐shell calculations [J. Chem. Phys. 72, 1452 (1980)] has been extended to UHF determinantal wave functions built from different orbitals for different spins. Explicit formulas are given for the first and second derivatives of the energy to be varied. The method is illustrated by UHF calculations for systems described as standard singlets (Li~2~ and F~2~) or triplets (NH) at the RHF approximation level, as well as for CH, CH~2~, CH~3~ molecular fragments in their valence states.

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