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A systematic CI procedure with modified virtual orbitals

✍ Scribed by Ian L. Cooper; Christopher N. M. Pounder

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
595 KB
Volume
1
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The use of modified virtual orbitals is studied in a systematic conventional CI procedure 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 wavefunctions.

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