A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI)期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI)

Authors:	Josep Maria Anglada Josep Maria Bofill

Affiliation:	(1) C.I.D.-C.S.I.C., Jordi Girona Salgado 18-26, E-08034 Barcelona, Catalunya, Spain;(2) Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès, 1, E-08028 Barcelona, Catalunya, Spain

Abstract:	Summary Full configuration interaction (FCI) geometry optimizations have been performed for the X³B₁, a¹A₁, b¹B₁ and c¹A₁ electronic states of CH₂, the X²B₁ and A²A₁ electronic states of NH₂ and the X¹A₁ electronic state of BH₃ using a DZP basis set. The results are compared with those obtained using the MRD-CI method at different levels of theoretical treatment. The agreement between the geometrical parameters optimized with the FCI and MRD-CI methods is very good.

Keywords:	Geometry optimization FCI MRD-CI
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