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Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function
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DOI：10.1021/ct500759q.png)
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Abstract
En 中文
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.
Keywords:
MULTIREFERENCE COUPLED-CLUSTER
GENERALIZED ANTISYMMETRIZED PRODUCT
MATRIX RENORMALIZATION-GROUP
POTENTIAL-ENERGY SURFACE
CHEMICAL-BONDS
QUANTUM-ENTANGLEMENT
GROUND-STATE
DELOCALIZATION
EXPANSION
BEH2
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