Hellmann--Feynman theorem for approximate wave functions and its application to nonadiabatic coupling matrix elements with the aid of a coupled Hartree--Fock method

Journal Article · Thu May 15 04:00:00 EDT 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.438971· OSTI ID:5459709

Habitz, P; Votava, C

Nonadiabatic coupling matrix elements are calculated by means of the Hellmann--Feynman theorem. Thereby the basis set dependence is investigated thoroughly for GTO basis sets. For every occupied AO, at least two polarization functions have to be included, of which the K shell p function have to be taken into special consideration. In this report we will show applications for the calculation of molecular forces on Hartree--Fock level. With a coupled Hartree--Fock method the gradient of orbital energies and nonadiabatic coupling matrix elements between different orbitals will be given. Our computations will deal with the molecules H/sub 2/, N/sub 2/, Li/sub 2//sup +/, and NeO.

• Research Organization: Institut fuer Physikalische Chemie, Universitaet Karlsruhe, 7500 Karlsruhe, Kaiserstrasse 12, West Germany
• OSTI ID: 5459709
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 72:10; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
CHALCOGENIDES
CRYOGENIC FLUIDS
DIMERS
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
FUNCTIONS
HARTREE-FOCK METHOD
HYDROGEN
LITHIUM
MATRIX ELEMENTS
METALS
NEON COMPOUNDS
NEON OXIDES
NITROGEN
NONMETALS
OXIDES
OXYGEN COMPOUNDS
RARE GAS COMPOUNDS
WAVE FUNCTIONS