Singular value decomposition applied to the compression of T3 amplitude for the coupled cluster method

Osamu Hino; Tomoko Kinoshita; Rodney J Bartlett

doi:10.1063/1.1763575

Singular value decomposition applied to the compression of T3 amplitude for the coupled cluster method

J Chem Phys. 2004 Jul 15;121(3):1206-13. doi: 10.1063/1.1763575.

Authors

Osamu Hino¹, Tomoko Kinoshita, Rodney J Bartlett

Affiliation

¹ Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

PMID: 15260662
DOI: 10.1063/1.1763575

Abstract

We apply the singular value decomposition to compress the degrees of freedom of T3 amplitude for the CCSDT-1 method (compressed CCSDT-1). This method enables us to make the number of the T3 amplitudes less than that of the T2 amplitudes, making CCSDT-1 calculations much less expensive without losing accuracy. We perform test calculations on some atoms and molecules to investigate the applicability of this method. Computational results for the electronic energies as well as timings of these calculations are presented.