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.
An efficient coupled Hartree-Fock computational scheme for parity-violating energy differences in enantiomeric molecules / M., Gnani; Lazzeretti, Paolo; Ligabue, Andrea; U., Pincelli; A., Soncini. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - STAMPA. - 144:2(2002), pp. 130-140. [10.1016/S0010-4655(02)00156-X]
An efficient coupled Hartree-Fock computational scheme for parity-violating energy differences in enantiomeric molecules
LAZZERETTI, Paolo;LIGABUE, Andrea;
2002
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.
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