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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1002/chin.199609278

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0948-5023

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A rational reduction of CI expansions combining l

Authors: Tim Krah Nadia Ben Amor Daniel Maynau J A Berger Vincent Robert
Publish Date: 2014/06/17
Volume: 20, Issue: 7, Pages: 2240-
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Abstract

Based on localized molecular orbitals the proposed method reduces large configuration interaction CI spaces while maintaining agreement with reference values Our strategy concentrates the numerical effort on physically pertinent CIcontributions and is to be considered as a tool to tackle large systems including numerous openshells To show the efficiency of our method we consider two 4electron parent systems First we illustrate our approach by describing the van der Waals interactions in the H22 system By systematically including local correlation dispersion and charge transfer mechanisms we show that 90 of the reference full CI dissociation energy of the H2 dimer is reproduced using only 3 of the full CI space Second the conformational cis/trans rotation barrier of the butadiene molecule is remarkably reproduced 97 of the reference value with less than 1 of the reference space This work paves the way to numerical strategies which afford the electronic structure determination of large openshell systems avoiding the exponential limitation At the same time a physical analysis of the contents of the wave function is offered

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