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On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets
Author(s) -
Mezey Paul G.,
Rao Ch. V. S. Ramachandra
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010205
Subject(s) - basis (linear algebra) , gaussian , valence (chemistry) , core (optical fiber) , basis function , computational chemistry , chemistry , statistical physics , mathematics , physics , geometry , mathematical analysis , optics , organic chemistry
Several “core‐deficient” small Gaussian basis sets were constructed and analyzed in terms of the balance requirements of functions that contribute predominantly to the core. Variations in the conformational energy barriers and geometrical parameters for ammonia and ethane, calculated with these basis sets, were analyzed with a gradient technique. A scheme for the reduction of the size of molecular basis sets is proposed.