An efficient coupled Hartree-Fock computational scheme for parity-violating energy differences in enantiomeric molecules

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. © 2002 Elsevier Science B.V. All rights reserved