ISSN:
1432-2234
Keywords:
Basis sets
;
Perturbation-dependent basis sets
;
Polarized basis sets
;
Hellmann-Feynman theorem
;
Infrared intensities
;
Molecular properties
;
H2O
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The idea of the basis set polarization which follows from the known dependence of basis set functions on the perturbation strength is applied to the calculation of the dipole moment derivatives with respect to nuclear displacements. The differentiation of the dipole moment function is replaced by the straightforward evaluation of derivatives of the intramolecular electric field with respect to the external electric field strength. The method and its efficiency are illustrated by a series of calculations of the dipole moment derivatives for the water molecule. Already a polarized basis set of 26 CGTO's derived from the minimal CGTO basis set provides fairly reasonable results.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527668
