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Frozen orbital effects in the computation of excitation energies of the iron atom
Author(s) -
Pelissier Michel,
Davidson Ernest R.
Publication year - 1984
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.560250304
Subject(s) - atom (system on chip) , excitation , atomic physics , computation , electron , physics , quantum mechanics , mathematics , computer science , algorithm , embedded system
The limitations arising from the use of a frozen orbital approximation applied to 3 s and 3 p electrons of the iron atom are investigated at the CI level.