Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 144, Issue 2, Pages 130-140Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(02)00156-X
Keywords
parity-violating energies; infrared frequency shifts; coupled Hartree-Fock algorithm; density matrix formulation
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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.
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