Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water

Creators: Chan, Garnet Kin-Lic; Head-Gordon, Martin

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Abstract

Using a newly developed density matrix renormalization group algorithm, we have computed exact solutions of the Schrödinger equation for water at two geometries in a basis of 41 orbitals. Calculations of this size cannot be carried out using any other method. We compare our results with high-order coupled cluster and configuration interaction calculations.

Additional Information

© 2003 American Institute of Physics. Received 4 March 2003; accepted 21 March 2003. We dedicate this work to Professor N. C. Handy, who as always, pointed G. K.-L. C. in the right direction. We are also grateful to Professor R. J. Bartlett and Dr. M. Musial, who very kindly computed the CISDTQ and CCSDTQ numbers reported in this work. The computations were carried out at the NERSC supercomputer center, via a grant from the Department of Energy, Office of Basic Energy Sciences, Sci-DAC Computational Chemistry Program (Grant No. DEFG02-01ER403301), and the NERSC staff (in particular D. Skinner) are thanked for their assistance in many technical matters.

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