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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.