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SCF scheme for excited states and analysis of the orbital relaxation effect for H 2 O and FNO
Author(s) -
Mrozek J.,
Gołȩbiewski A.
Publication year - 1977
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.560120116
Subject(s) - excited state , atomic orbital , relaxation (psychology) , atomic physics , energy minimization , chemistry , molecular orbital , physics , computational chemistry , quantum mechanics , molecule , electron , psychology , social psychology
An SCF scheme for excited states of closed‐shell systems based on the direct minimization technique is discussed. The utility of the scheme is tested for several excited states of H 2 O. The contribution of various tyeps of optimization of orbitals occupied in the excited state is discussed using the example of H 2 O and FNO. It was found that relaxation of doubly occupied orbitals always gives a significnat contribution to the lowering of the excited state energy in the SCF process. Unexpectedly, on the other hand, optimization of the excited orbital in many cases gave negligible results.