ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The optimality of MO basis sets of Gaussian functions, when constructed from AO basis sets optimized for the neutral atom or for atom ions, is investigated. A formal charge parameter Q is defined and used to adjust the AO basis sets to the molecular environment, by virtue of a simple quadratic expression. Calculations on a series of C1 hydrocarbons (CH2, CH3, CH3+, CH3-, CH4) using 3G basis sets indicate considerable variations in the optimum Q value with the molecular species. The proposed method offers a simple alternative technique to a full molecular basis set optimization.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180307
