A direct procedure for the evaluation of solvent effects in MC-SCF calculations

被引：159

作者：

Cossi, M

Barone, V

Robb, MA

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80134 Naples, Italy

[2] Kings Coll London, Dept Chem, London WC2R 2LS, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 12期

关键词：

D O I：

10.1063/1.479788

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We extended the polarizable continuum solvation model to multi-configurational complete active space as implemented in the Gaussian program. The present formulation allows energy and gradient computations in a unified approach for closed and open shell systems: in this work we present the formal derivation and check the results with energy calculations and geometry optimizations in solution, for ground and excited electronic states. (C) 1999 American Institute of Physics. [S0021-9606(99)30236-1].

引用

页码：5295 / 5302

页数：8

共 53 条

[41] ELECTROSTATIC INTERACTION OF A SOLUTE WITH A CONTINUUM - IMPROVED DESCRIPTION OF THE CAVITY AND OF THE SURFACE CAVITY BOUND CHARGE-DISTRIBUTION [J].