The Laplace Transform Perturbative Triples Correction Ansatz

[img]PDF - Authorized users only
Language: English
379Kb
Title:The Laplace Transform Perturbative Triples Correction Ansatz
Creators:
Constans, Pere
Scuseria, Gustavo E.
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 2, pp. 357-373
Uncontrolled Keywords:<i>Ab initio</i> calculations, Laplace factorization, Perturbative triples correction, Perturbation theory, Coupled cluster, Natural orbitals, Naphthalene, CCSD(T)

Abstract

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. <p>

Title:The Laplace Transform Perturbative Triples Correction Ansatz
Creators:
Constans, Pere
Scuseria, Gustavo E.
Uncontrolled Keywords:<i>Ab initio</i> calculations, Laplace factorization, Perturbative triples correction, Perturbation theory, Coupled cluster, Natural orbitals, Naphthalene, CCSD(T)
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:2
Page Range:pp. 357-373
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20030357UNSPECIFIED
ID Code:2063
Item Type:Article
Deposited On:06 Feb 2009 17:15
Last Modified:06 Feb 2009 16:15

Citation

Constans, Pere; Scuseria, Gustavo E. (2003) The Laplace Transform Perturbative Triples Correction Ansatz. Collection of Czechoslovak Chemical Communications, 68 (2). pp. 357-373. ISSN 0010-0765

Repository Staff Only: item control page