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Force in SCF theories. MC SCF and open-shell RHF theories

✍ Scribed by Hiroshi Nakatsuji; Toshiaki Hayakawa; Masahiko Hada

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
527 KB
Volume
80
Category
Article
ISSN
0009-2614

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✦ Synopsis

theories

a sufficient condition for these wavefunctions to satisfy the Hellmann-Feynman theorem is that the basis set includes the derivative A0 ax&?+ for any basis x,,.-The new force approach is applicable to wider fields including electronic processes in chemical reactions. Test calculations are given for some simple systems.

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