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).
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.
Laplace factorization, perturbative triples correction, natural orbitals, coupled
cluster, CCSD(T), perturbation theory, naphthalene, ab initio
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Laplace transform perturbative triples correction ansatz
* Dedicated to Professors Petr Čársky,
Ivan Hubač, and Miroslav Urban on the ocasion of their 60th