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

Maurizio COSSI; V Barone; Robb MA

doi:10.1063/1.479788

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

Maurizio COSSI
, V Barone
, Robb MA

Department of Science and Technological Innovation

Research output: Contribution to journal › Article

Abstract

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.

Original language	English
Pages (from-to)	5295-5302
Number of pages	8
Journal	THE JOURNAL OF CHEMICAL PHYSICS
Volume	111
Issue number	12
DOIs	https://doi.org/10.1063/1.479788
Publication status	Published - 1999

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10.1063/1.479788

http://hdl.handle.net/11579/9400

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title = "A direct procedure for the evaluation of solvent effects in MC-SCF calculations",

abstract = "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.",

author = "Maurizio COSSI and V Barone and Robb MA",

year = "1999",

doi = "10.1063/1.479788",

language = "English",

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journal = "THE JOURNAL OF CHEMICAL PHYSICS",

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T1 - A direct procedure for the evaluation of solvent effects in MC-SCF calculations

AU - COSSI, Maurizio

AU - Barone, V

AU - MA, Robb

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

UR - https://iris.uniupo.it/handle/11579/9400

U2 - 10.1063/1.479788

DO - 10.1063/1.479788

M3 - Article

SN - 0021-9606

VL - 111

SP - 5295

EP - 5302

JO - THE JOURNAL OF CHEMICAL PHYSICS

JF - THE JOURNAL OF CHEMICAL PHYSICS

IS - 12

ER -

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

Abstract

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