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.