The Laplace transform perturbative triples correction ansatz

被引：8

作者：

Constans, P ^{[1
]}

Scuseria, GE ^{[1
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 2003年 / 68卷 / 02期

关键词：

Laplace factorization; perturbative triples correction; natural orbitals; coupled cluster; CCSD(T); perturbation theory; naphthalene; ab initio calculations;

D O I：

10.1135/cccc20030357

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We describe the implementation of the spin-unrestricted Laplace transform fourth-order perturbative triples correction. A reduction in the computational scaling with respect to canonical implementations is attained without relying on the large molecule asymptote. The intrinsic scaling difficulties that the Laplace equations exhibit upon increasing the size of the basis sets are properly addressed. The method is suited for medium-size molecules.

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页码：357 / 373

页数：17

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