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Analytical evaluation of energy gradients in quadratic configuration interaction theory

✍ Scribed by Jürgen Gauss; Dieter Cremer

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
454 KB
Volume
150
Category
Article
ISSN
0009-2614

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✦ Synopsis

Analytical formulae for the energy gradient within the quadratic configuration interaction singles and doubles (QCISD) method are derived and their implementation is discussed. The method is applied to 6-3 lG(d) computations on H,O and HzOz.

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