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Calculating atomic and molecular properties using Variational Monte Carlo methods
Author(s) -
Alexander S. A.,
Coldwell R. L.,
Aissing Gerrard,
Thakkar Art J.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440819
Subject(s) - monte carlo method , statistical physics , dynamic monte carlo method , computational chemistry , physics , materials science , chemistry , mathematics , statistics
Abstract We compute a number of properties for the 1 1 S, 2 1 S, and 2 3 S states of helium as well as the ground states of H 2 and H 3 +using Variational Monte Carlo. These are in good agreement with previous calculations (where available). Electric‐response constants for the ground states of helium, H 2 and H 3 +are computed as derivatives of the total energy. The method used to calculate these quantities is discussed in detail. © 1992 John Wiley & Sons, Inc.