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.
- GVB orbital optimization with augmented Hessian
- Density fitting
- generate GVB init guess with
- UNO
- paired LMO (MOKIT required)
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.
- nopen > 0 not supported.