Title: An efficient coupled Hartree-Fock computational scheme for parity-violating energy differences in enantiomeric molecules
Authors: Gnani, M ×
Lazzeretti, P
Ligabue, A
Pincelli, U
Soncini, Alessandro #
Issue Date: Jan-2002
Publisher: Elsevier science bv
Series Title: Computer physics communications vol:144 issue:2 pages:130-140
Abstract: A coupled Hartree-Fock scheme for fast computation of parity-violating energy differences in big-size chiral molecules of biological interest has been developed within the McWeeny-Diercksen density matrix formulation. All the required integral files and relevant matrices are represented over a basis set of atomic spin orbitals, avoiding transformation to the molecular basis. Two-electron spin-orbit matrix elements need not to be stored within the computer code implementing the theoretical method. (C) 2002 Elsevier Science B.V. All rights reserved.
ISSN: 0010-4655
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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