Monte Carlo and Quasimontecarlo evaluation of molecular integrals

  1. R. Rodríguez 1
  2. R. Infante 2
  3. D. Zorrilla 3
  4. M. Fernández 3
  1. 1 Departamento de Matemáticas de la Universidad de Cádiz. Facultad de Ciencias. 11510 Puerto Real, Cádiz, España.
  2. 2 Departamento de Estadística e I. O. de la Universidad de Sevilla. Facultad de Matematicas, 41080 Sevilla, España.
  3. 3 Departamento de Química-Física de la Universidad de Cádiz. Facultad de Ciencias.11510 Puerto Real, Cádiz, España.
Anales de Quimica – International Edition

ISSN: 1130-2283

Year of publication: 1998

Volume: 94

Pages: 201-205

Type: Article

More publications in: Anales de Quimica – International Edition


Monte Carlo and several versions of Quasimontecarlo methods have been applied to the calculation of mono- and bielectronic integrals in Quantum Chemistry. In order to reduce the variance of the estimation of each integral adequate weighting functions have been employed. The chosen weighting functions are simple, but they result essential to achieve acceptable error levels with moderate calculation effort. In addition, as a preliminary test of the utility of this kind of integration in the field of Theoretical Chemistry, a Hartree-Fock-Roothaan calculation of energy, bond distance and force constant on the Hydrogen molecule is performed.