Linear response theory for the polarizable continuum model

Citation
R. Cammi et B. Mennucci, Linear response theory for the polarizable continuum model, J CHEM PHYS, 110(20), 1999, pp. 9877-9886
Citations number
49
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
110
Issue
20
Year of publication
1999
Pages
9877 - 9886
Database
ISI
SICI code
0021-9606(19990522)110:20<9877:LRTFTP>2.0.ZU;2-A
Abstract
We present the extension of the linear response formalism to the polarizabl e continuum model (PCM) used to study solvent effects on molecular electron ic structures and properties. The most relevant formal aspects of the theor y are discussed and numerical applications at the random phase approximatio n (RPA- PCM) level for the calculation of static and dynamic polarizabiliti es and magnetic shielding tensors, are also presented. In particular, the n uclear magnetic shielding tensors are obtained by a generalization of the l ocalized orbital/local origin (LORG) approach. (C) 1999 American Institute of Physics. [S0021-9606(99)51618-8].