Recent advances in multireference second order perturbation CI: The CIPSI method revisited | Zendy

Cimiraglia Renzo | Zendy; Persico Maurizio | Zendy

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Recent advances in multireference second order perturbation CI: The CIPSI method revisited

Author(s) -

Cimiraglia Renzo,

Persico Maurizio

Publication year - 1987

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540080105

Subject(s) - diagrammatic reasoning , computer science , perturbation (astronomy) , ethylene , computational chemistry , mathematics , statistical physics , chemistry , physics , quantum mechanics , organic chemistry , programming language , catalysis

The evolution of the CIPSI method, with the latest modifications recently implemented in our laboratory, is described. A new version, based on a diagrammatic technique, is presented. Test calculations which have been run on water, ethylene, and transacrolein, show that the new method is a powerful tool for the study of medium‐size molecular systems.

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