✦ LIBER ✦

Excited States of H2O using improved virtual orbitals

✍ Scribed by sWilliam J. Hunt; William A. Goddard III

Publisher: Elsevier Science
Year: 1969
Tongue: English
Weight: 513 KB
Volume: 3
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(69)80154-5

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✦ Synopsis

A technique for solvmg tixe Hartree-Fock equations is proposed v&u& has the property that the virtual orb&& from trle ground state wavefunctlon are variatlonally correct approximations to the self-cons!+ tent orbltais for the excited states. This allows a whoie series of excited state wavefunctIons to be obtamed from one calculatxon Tlus method was applmd to a number of iow-lymg sulglet and trlpIet excited states of H30, ar.d found to fead to good results.

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