Diagrammatic many-body perturbation expansion for atoms and molecules VIII. ccMBPT-4t

Published: 1 January 1992| Version 1 | DOI: 10.17632/zkby4g8c3c.1
Contributors:
D. Moncrieff,
V.R. Saunders,
S. Wilson

Description

Abstract A program for calculating the correlation energy components associated with each of the fourth-order diagrams involving triply excited intermediate states in the many-body perturbation theory expansion is presented. The program exhibits a high level of vectorization and parallelism and execution rates of 2.284 Gflops have been reported on the CRAY Y-MP/8128 computer. Title of program: ccMBPT-4t Catalogue Id: ACHN_v1_0 Nature of problem The non-relativistic Schrodinger equation for the electronic structure of atomic and molecular systems is considered within the Born- Oppenheimer approximation. Versions of this program held in the CPC repository in Mendeley Data ACHN_v1_0; ccMBPT-4t; 10.1016/0010-4655(92)90197-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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Categories

Atomic Physics, Physical Chemistry, Molecular Physics, Computational Physics

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