I am trying to find out if a constrained wave function method exists for running quantum chemistry calculations. I know that constrained DFT exists and can be used to constrain the charge density to certain parts of molecule but I was wondering if a similar method exists for Hartree Fock, if not why not? Are there limitations that prevent similar constraints from being applied to Hartree Fock?

  • 1
    $\begingroup$ "if not why not" that is always easy: because nobody bothered to make it $\endgroup$
    – Greg
    Aug 1, 2018 at 1:17


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