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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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