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ExSCF

ExSCF is a program for methods based on Projected Hartree-Fock, which aims to achieve multireference accuracy with SCF cost.

Pre-requisites

Of course we need numpy, scipy, etc., but these are also required by PySCF, so they are not listed here.

Installation

  • git clone
  • add /path/to/ExSCF to your PYTHONPATH

Features

Theoretical features:

  • SUHF (Spin-projected Unrestricted Hartree-Fock)
    • energy
    • 1pdm, natural orbitals, 2pdm
  • SU-PDFT

not fully tested, or not correct yet:

  • SUHF+DFT, SUHF+fDFT, SUHF+fcDFT
  • CAS+fDFT, CAS-DFT2
  • DeltaSCF with MOM
  • PAV-SUMP2, SUMP2(0)

Technical features:

  • guess
    • mix (guess.mix)
    • fragment (guess.from_frag)
    • stablize UHF (guess.check_stab)
  • converging strategy
    • DIIS (diis_on = True)
    • level_shift = (in a.u.)
  • interface (require MOKIT)
    • read guess MO from fch (guess.from_fch_simp)
    • dump MO, NO to fch (tofch = True)

more guess strategies are included in pyAutoMR.

Quick Start

from pyphf import suscf, guess

xyz = 'H 0.0 0.0 0.0; H 0.0 0.0 2.0'''
bas = '3-21g'
mf = guess.mix(xyz, bas, conv='tight')

mf2 = suscf.SUHF(mf)
mf2.kernel()

Contact

For bug report or comments, please contact the author via srwang20@fudan.edu.cn or open an issue.