A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

By Christine M. Aikens, S. Webb, Robert L. Bell, G. Fletcher, Michael W. Schmidt, M. Gordon. 2003

138 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Mechanics of Materials

View Paper: https://www.semanticscholar.org/paper/f47693ab5edc95ebe1d169ea184ec51d70edd14a