Second-order Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach

Citation
R. Cammi et al., Second-order Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach, J PHYS CH A, 103(45), 1999, pp. 9100-9108
Citations number
55
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
45
Year of publication
1999
Pages
9100 - 9108
Database
ISI
SICI code
1089-5639(19991111)103:45<9100:SMADFT>2.0.ZU;2-V
Abstract
We present a method for evaluating second-order Moller-Plesset (MP2) energy and gradients for solvated molecules described within the polarizable cont inuum model (PCM). The explicit inclusion of solvent effects into the evalu ation of the relaxed MP2 density through the Z-vector technique is reported and analyzed. Applications to some one-electron response properties (dipol es, electrostatic molecular potentials, electric field gradients) as well a s nuclear gradients are presented.