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Calculation of energies of excited states using MNDO

✍ Scribed by Michael J. S. Dewar; Marye Anne Fox; Kay A. Campbell; Chia-Chung Chen; James E. Friedheim; Mary K. Holloway; Shi Choon Kim; Phillip B. Liescheski; Ali M. Pakiari; Tze-Pei Tien; Eve G. Zoebisch

Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 531 KB
Volume: 5
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540050509

No coin nor oath required. For personal study only.

✦ Synopsis

The energies of the lowest singlet (S,) and triplet ( T I ) states of 28 molecules have been calculated by the " half-electron'' (MNDO-HE) and spin-unrestricted (UMNDO) versions of MNDO. While most of the calculated values are too negative, because of overestimation of the correlation energy in MNDO-HE and UMNDO, the errors are systematic and depend in an understandable way on the nature of the molecular orbitals (MOS) involved. When appropriate corrections are applied, the calculated energies agree with experiment almost as well as they do for ground states. This justifies the use of MNDO-HE or UMNDO for studies of excited state processes.

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