Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function

被引：75

作者：

Boguslawski, Katharina ^{[1
]}

Tecmer, Pawel ^{[1
]}

Bultinck, Patrick ^{[2
]}

De Baerdemacker, Stijn ^{[3
]}

Van Neck, Dimitri ^{[3
]}

Ayers, Paul W. ^{[1
]}

机构：

[1] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON L8S 4M1, Canada

[2] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, East Flanders, Belgium

[3] Univ Ghent, Ctr Mol Modelling, B-9052 Ghent, East Flanders, Belgium

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2014年 / 10卷 / 11期

基金：

瑞士国家科学基金会; 加拿大自然科学与工程研究理事会;

关键词：

MULTIREFERENCE COUPLED-CLUSTER; GENERALIZED ANTISYMMETRIZED PRODUCT; MATRIX RENORMALIZATION-GROUP; POTENTIAL-ENERGY SURFACE; CHEMICAL-BONDS; QUANTUM-ENTANGLEMENT; GROUND-STATE; DELOCALIZATION; EXPANSION; BEH2;

D O I：

10.1021/ct500759q

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：

We introduce new nonvariational orbital optimization schemes for the antisymmetric product of one-reference orbital geminal (AP1roG) wave function (also known as pair-coupled cluster doubles) that are extensions to our recently proposed projected seniority-two (PS2-AP1roG) orbital optimization method [ J. Chem. Phys. 2014, 140, 214114)]. These approaches represent less stringent approximations to the PS2-AP1roG ansatz and prove to be more robust approximations to the variational orbital optimization scheme than PS2-AP1roG. The performance of the proposed orbital optimization techniques is illustrated for a number of well-known multireference problems: the insertion of Be into H-2, the automerization process of cyclobutadiene, the stability of the monocyclic form of pyridyne, and the aromatic stability of benzene.

引用

页码：4873 / 4882

页数：10

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