Isomerization of Bicyclo[1.1.0]butane by Means of the Diffusion Quantum Monte Carlo Method

被引：13

作者：

Berner, Raphael ^{[1
]}

Luechow, Arne ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Phys Chem, D-52056 Aachen, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 50期

关键词：

WAVE-FUNCTIONS; ENERGIES; STATES; NEON;

D O I：

10.1021/jp108605g

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：

The isomerization of bicyclo[1.1.0]butane which comprises species with different multireference character is studied by means of the diffusion quantum Monte Carlo method (DMC). Accurate multireference DMC calculations are presented. It can be shown that at most three configuration state functions are required to achieve a balanced description of dynamical and nondynamical electron correlation. A general scheme is described that promotes efficient error cancellation in multireference DMC calculations.

引用

页码：13222 / 13227

页数：6

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