Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH 4 | Zendy

Poirier Raymond A. | Zendy; Daudel Raymond | Zendy; Csizmadia Imre G. | Zendy

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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.

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