ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .2. HARTREE-FOCK ENERGY FIRST-DERIVATIVE AND 2ND-DERIVATIVE WITH RESPECT TO NUCLEAR COORDINATES

Authors
CAMMI R TOMASI J
Citation
R. Cammi et J. Tomasi, ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .2. HARTREE-FOCK ENERGY FIRST-DERIVATIVE AND 2ND-DERIVATIVE WITH RESPECT TO NUCLEAR COORDINATES, The Journal of chemical physics, 101(5), 1994, pp. 3888-3897
Citations number
24
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
101
Issue
5
Year of publication
1994
Pages
3888 - 3897
Database
ISI
SICI code
0021-9606(1994)101:5<3888:ADFMS.>2.0.ZU;2-2
Abstract
We present the theory of the analytical first and second derivatives o f the Hartree-Fock energy for a molecular solute with respect to the n uclear coordinates, within the framework of the polarizable continuum model. The formulation refers to a cavity with an accurately modelled molecular shape.