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Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH 4
Author(s) -
Poirier Raymond A.,
Daudel Raymond,
Csizmadia Imre G.
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.560190421
Subject(s) - basis (linear algebra) , gaussian , quality (philosophy) , charge (physics) , atom (system on chip) , statistical physics , computational chemistry , chemistry , physics , mathematics , computer science , quantum mechanics , geometry , embedded system
Comparison of the molecular Q ‐optimized and molecular gradient optimized carbon basis sets for CH 4 showed that molecular Q optimization is an excellent substitute to the more expensive molecular gradient optimization. The parameter Q of the Q optimization is related to the population (i.e., net charge) on the atom.