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pyNOF

An implementation of Natural-orbital functional (a variation of RDMFT) based on PySCF.

Currently only PNOF5 is supported and one subspace can only contain 2 orbitals, which is identical to GVB.

Features

  • GVB orbital optimization with augmented Hessian
  • Density fitting
  • generate GVB init guess with
    • UNO
    • paired LMO (MOKIT required)

Usage

git clone git@github.com:hebrewsnabla/pyAutoMR.git
git clone git@github.com:hebrewsnabla/pyNOF.git

Add /path/to/pyAutoMR and /path/to/pyNOF to your PYTHONPATH.

Limitations

  • nopen > 0 not supported.