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MS X α method and transition‐state procedure
Author(s) -
Murilo Oliveira P.,
Maffeo B.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560200510
Subject(s) - consistency (knowledge bases) , ionization , excitation , state (computer science) , atomic physics , field (mathematics) , chemistry , physics , statistical physics , computational physics , mathematics , algorithm , quantum mechanics , discrete mathematics , ion , pure mathematics
Theoretical aspects of the MS X α method are analyzed. It is shown that real field self‐consistency is not achieved in an MS X α 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 X α calculation are presented in some detail and commented.