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

Summary: Improved estimates of the total correlation energy in the ground state
of the water molecule
Arne Lu¨chow and James B. Anderson
Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802
David Feller
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland,
Washington 99352
Received 1 October 1996; accepted 5 February 1997
Two new calculations of the electronic energy of the ground state of the water molecule yield
energies lower than those of any previously reported variational calculations. A fixed-node quantum
Monte Carlo calculation gives 76.420 1 hartrees and an analytic variational calculation gives
76.4274 hartrees. These values lie only 17 and 11 mhartrees, respectively, above the
``experimental'' value. © 1997 American Institute of Physics. S0021-9606 97 00718-6
We report here two new calculations of very high accu-
racy for the electronic energy of the ground state of the water
molecule. The energy given by a fixed-node quantum Monte
Carlo calculation is 76.421(1) hartrees, a value lower than
any previously reported variational energy and only 0.017
hartrees above the experimentally-derived nonrelativistic,
infinite-mass value of 76.438(3) hartrees. The energy

  

Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University

 

Collections: Chemistry