TITLE

Improved estimates of the total correlation energy in the ground state of the water molecule

AUTHOR(S)
Luchow, Arne; Anderson, James B.
PUB. DATE
May 1997
SOURCE
Journal of Chemical Physics;5/8/1997, Vol. 106 Issue 18, p7706
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses improved estimates of the total correlation energy in the ground state of the water molecule. Energy given by a fixed-node quantum Monte Carlo calculations; Node locations obtained from a single-determinant function of near-Hartree-Fock-limit quality; Different time-step sizes to allow extrapolation to a time-step of zero.
ACCESSION #
4212276

 

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