INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
On nonadiabatic SCF calculations of molecular properties
Autor/es:
FRANCISCO M. FERNÁNDEZ
Revista:
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
Editorial:
IOP PUBLISHING LTD
Referencias:
Año: 2010 vol. 43 p. 5101 - 5104
ISSN:
0953-4075
Resumen:
We argue that the dynamic extended molecular orbital (DEMO) method may be less accuratethan expected because the motion of the centre of mass was not properly removed prior to theSCF calculation. Under such conditions the virial theorem is a misleading indication of theaccuracy of the wavefunction.
