ON THE CONSTRUCTION OF DOUBLE GROUP MOLECULAR SYMMETRY FUNCTIONS

Authors
VISSCHER L
Citation
L. Visscher, ON THE CONSTRUCTION OF DOUBLE GROUP MOLECULAR SYMMETRY FUNCTIONS, Chemical physics letters, 253(1-2), 1996, pp. 20-26
Citations number
25
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
253
Issue
1-2
Year of publication
1996
Pages
20 - 26
Database
ISI
SICI code
0009-2614(1996)253:1-2<20:OTCODG>2.0.ZU;2-3
Abstract
A new procedure for constructing double group symmetry functions is pr esented. Using this method integrals over Hermitian operators can beco me real quantities, even though the integrand and the functions themse lves are complex. This is especially of interest to 4-component relati vistic methods that use the Dirac-Coulomb Hamiltonian directly in elec tronic structure calculations.