Personal

Contact

Anir

LSim

cb2Bib

Downloads

Site Map

Links

The Laplace transform perturbative triples correction ansatz*


 

P. Constans and G. E. Scuseria. The Laplace transform perturbative triples correction ansatz. Collection of Czechoslovak Chemical Communications, 68, 357-373 (2003).

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.

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

HTML and PDF reprint
html http://cccc.uochb.cas.cz/68/2/0357/
html Laplace transform perturbative triples correction ansatz

 

* Dedicated to Professors Petr Čársky, Ivan Hubač, and Miroslav Urban on the ocasion of their 60th birthdays.