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

DOI10.1016/S0010-4655(02)00156-XzbMATH Open1002.92008OpenAlexW2068610296WikidataQ59462305 ScholiaQ59462305MaRDI QIDQ1613699FDOQ1613699

Authors: M. Gnani, P. Lazzeretti, A. Ligabue, U. Pincelli, A. Soncini 

Publication date: 2 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(02)00156-x

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zbMATH Keywords

CoupledHartree-Fock algorithmDensity matrix formulationInfrared frequency shiftsParity-violating energies

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Molecular physics (81V55) Computational methods for problems pertaining to biology (92-08) Biophysics (92C05)

Cites Work

• Title not available (Why is that?)

Cited In (2)

• On the calculation of the optical and reactive properties of the polycyclic aromatic hydrocarbons (PAHs), by using the frozen spin molecular rbital (SMO) Hartree-Fock (HF) approach
• Symmetry-adapted formulation of the \(G\)-particle-hole hypervirial equation method

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