On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets
作者:
Paul G. Mezey,
Ch. V. S. Ramachandra Rao,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1980)
卷期:
Volume 1,
issue 2
页码: 134-140
ISSN:0192-8651
年代: 1980
DOI:10.1002/jcc.540010205
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractSeveral “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 pro
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