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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