ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Minimal compact contracted Gaussian basis sets are constructed for the atoms from Na to Ca. They give satisfactory valence shell orbital energies, although they are minimal-type basis sets. Split-type basis sets are also derived from the minimal Gaussian basis sets in order to enhance the flexibility of the basis sets for molecular calculations.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540020117