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

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.