An application of a transcorrelated procedure to the calculation of the energy of the hydrogen molecule

Abstract

The ground-state energy of the hydrogen molecule is calculated using both the standard variational method and a new transcorrelated method. The value obtained with the new method compares favourably with that obtained by the standard method. If the method used in this paper can be extended to more complicated systems, it is expected that it will enable more accurate energies to be calculated for these systems than is possible using the standard variational method.

Additional information

Notes on contributors

E.A.G. Armour

Address 1 July to 31 December 1972: Department of Chemistry, University of Kansas, Lawrence, Kansas 66044, U.S.A.