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Lecture J.H. van Lenthe

Rooster

WanneerWaar
19 maart 2004 FWN-Building 5116.0116, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. J.H. van Lenthe
Affiliation: Theoretische Chemie, Universiteit Utrecht
Title: Multi-reference coupled electron pair approaches
Date: Fri Mar 19, 2004
Start: 11.00
Location: FWN-Building 5116.0116
Host: Ria Broer
Telephone: +31 50 363 4374

Abstract

An extension of the CEPA1 method to the Multi-Reference case, the MR-CEPA1 approach, is presented. This approach gives nearly size-consistent results for a Multi-Reference-CI-like wavefunction at the cost of MRCI. This method yields potential energy curves that are close to those of the Multi-Reference Coupled Cluster method and that are quite parallel to Full CI results. The Size Consistency of the method is as good as that of the older MRDCEPA method and much better than, e.g., MR-ACPF and MR-AQCC. I discuss the rationale behind the approximations and show the reasons for the (lack of) size consistency of the various approaches. I discuss some implementational details and present some applications.
Laatst gewijzigd:22 oktober 2012 14:31