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

Branislav Jansík, Stinne Høst, Mikael P. Johansson, Jeppe Olsen, Poul Jørgensen, Trygve Helgaker
  • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry
  • DOI: 10.1039/b901987a
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