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MSXα method and transition-state procedureWork partially supported by FINEP and CNPq. (1981)

Murilo Oliveira, P. ; Maffeo, B.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 20 (1981), S. 1127-1139

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Theoretical aspects of the MS Xα method are analyzed. It is shown that real field self-consistency is not achieved in an MS Xα calculation and some consequences of this fact are discussed. The approximations involved in the use of the transition-state procedure to evaluate ionization and excitation energies from a MS Xα calculation are presented in some detail and commented.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560200510

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