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Gradient of the ZAPT2 energy |
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| Authors: | Graham D. Fletcher Mark S. Gordon Robert S. Bell |
| Affiliation: | (1) ELORET Corporation, NASA Ames Research Center, Mail Stop 230-3, Moffett Field, CA 94035-1000, USA, US;(2) Ames Laboratory, Iowa State University, Ames, IA 50011, USA, US;(3) Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA, US |
| Abstract: | An explicit expression for the analytical first derivative of the Z-averaged perturbation theory taken to second order energy, due to Lee and Jayatilaka, is presented for application to high-spin systems described by a restricted open-shell Hartree–Fock wavefunction. The use of frozen core orbitals is incorporated into the derivation. Received: 23 April 2001 / Accepted: 31 August 2001 / Published online: 9 January 2002 |
| Keywords: | : Analytical derivative – M?ller– Plesset perturbation theory – High-spin state |
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