A systematicCIprocedure with modified virtual orbitals
作者:
Ian L. Cooper,
Christopher N. M. Pounder,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1980)
卷期:
Volume 1,
issue 1
页码: 69-75
ISSN:0192-8651
年代: 1980
DOI:10.1002/jcc.540010109
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractThe use of modified virtual orbitals is studied in a systematic conventionalCIprocedure which offers considerable potential in regard to convergence and extension to larger systems. The method is applied to the HCN molecule by using 37 basis functions, and analysis of energy expectation values, together with the one‐electron density, yields some insight into the physical content of CI wavefunction
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