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Small, simultaneous adjustments of orbital exponents in LCAO – MO – SCF calculations using self‐consistent perturbation theory
Author(s) -
Vladimiroff T.
Publication year - 1970
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.560040108
Subject(s) - perturbation (astronomy) , exponential function , perturbation theory (quantum mechanics) , physics , quantum , exponent , chemistry , quantum mechanics , mathematical analysis , mathematical physics , mathematics , linguistics , philosophy
Self‐consistent perturbation theory is introduced to facilitate making small, simultaneous variations in orbital exponents. This is accomplished by interpreting these variations as perturbations on the quantum mechanical system. The minimum‐energy condition yields a set of linear equations for the desired exponential corrections.