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Singular value decomposition applied to the compression of T3 amplitude for the coupled cluster method
Osamu Hino1, Tomoko Kinoshita, Rodney J Bartlett
1Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
The Journal of Chemical Physics
|July 21, 2004
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.