Authors
NC Handy, RD Amos, JF Gaw, JE Rice, ED Simandiras
Publication date
1985/10/4
Journal
Chemical physics letters
Volume
120
Issue
2
Pages
151-158
Publisher
North-Holland
Description
The evaluation of gradients and second derivatives of the electronic energy of a molecule is discussed for two methods which include electron correlation effects - configuration interaction and perturbation theory. It is shown that numerically stable procedures can be devised using the fact that the energy is invariant to certain orbital rotations amongst occupied and amongst virtual orbitals. Some details are given on the implementation of this procedure for closed-shell second-order perturbation theory second derivatives.
Total citations
1986198719881989199019911992199319941995199619971998199920002001200220032004200520062007200820092010201120122013201420152016201720182019202020212022202320244899611151296575563476431464243443912235542
Scholar articles
NC Handy, RD Amos, JF Gaw, JE Rice, ED Simandiras - Chemical physics letters, 1985