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Excited state properties utilizing effective core potentials
Author(s) -
Kilzer Patricia A.,
Kurtz Henry A.
Publication year - 1987
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.560320753
Subject(s) - geminal , excited state , propagator , wave function , valence (chemistry) , atomic physics , chemistry , polarization (electrochemistry) , electron , physics , quantum mechanics , organic chemistry , stereochemistry
Effective core potentials are utilized in conjunction with polarization propagator calculations of excited state properties. The propagator method employed is based on an antisymmetrized geminal power wave function as the reference state. Calculations are presented on the low‐lying excited states of HF and NaH. All‐electron and valence‐electron results are compared for HF. The choice of basis set is found to be very important for obtaining good results.