A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction

被引：13

作者：

Genoni, Alessandro ^{[1
,2
]}

Merz, Kenneth M., Jr. ^{[1
]}

Sironi, Maurizio ^{[2
]}

机构：

[1] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Univ Milan, Dipartimento Chim Fis & Elettrochim, I-20133 Milan, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 05期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2961015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A way to reduce the computational cost associated with the study of large molecules exploits the transfer of extremely localized molecular orbitals (ELMOs). Unfortunately, due to the reduction in the number of variational parameters, the ELMO description is not as accurate as the Hartree-Fock one, although it is qualitatively correct in most of the cases. Therefore, in order to overcome this significant drawback, we propose a perturbative ELMO approach exploiting the Hylleraas functional. Preliminary tests have been performed and the results are promising for future applications to large systems. (C) 2008 American Institute of Physics.

引用

页数：8

共 45 条

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