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A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy

Branislav Jansík1, Stinne Høst, Mikael P Johansson

  • 1Lundbeck Foundation Centre for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Arhus C, Denmark. jansik@chem.au.dk

Physical Chemistry Chemical Physics : PCCP
|October 22, 2009
PubMed

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