pyAutoMR

The method used by this program is quite similar to MOKIT. However, we try to do everything with PySCF and without Gaussian.

This program aims to do:

• HF guess strategy
• automatic guess for CASSCF/GVB/SUHF
• interface for post-MR

Installation

Pre-requisites

• MOKIT (no need to fully compile, only autopair is needed)
• PySCF
• mrh (optional, for MC-PDFT)
• ExSCF (optional, for SUHF)
• pyNOF (optional, for GVB)

Install

• git clone and add /path/to/pyAutoMR to your PYTHONPATH

Features

• UHF -> UNO (-> PM LMO -> assoc rot) (-> GVB) -> CASSCF
• UHF -> SUHF -> CASSCF
• RHF (-> vir MO projection -> PM LMO -> pairing) (-> GVB ) -> CASSCF
• CASSCF -> MC-PDFT
• CASSCF(dry run) -> SA-CASSCF

UHF, RHF can be auto-detected.

Utilities

• guess for UHF/UKS
  • mix
  • fragment
  • from_fch
  • flipspin (by lmo or by site)
• internal stability for RHF/RKS, UHF/UKS, ROHF/ROKS
  • optimize wavefunction until stable
• dump CASCI coefficients
• dump (active) orbital compositions

Quick Start

from automr import guess, autocas

xyz = 'N 0.0 0.0 0.0; N  0.0 0.0 1.9' 
bas = 'cc-pvdz'

mf = guess.from_frag(xyz, bas, [[0],[1]], [0,0], [3,-3], cycle=50)
mf = guess.check_stab(mf)

mf2 = autocas.cas(mf)

Tutorials

• Tutorial: Symmetry-broken wavefunction
• Auto CASSCF: UHF case

TODO

• TDDFT NO -> CASSCF

Citation

Please cite pyAutoMR as

Shirong Wang, pyAutoMR, https://github.com/jeanwsr/pyAutoMR (accessed month day, year)

and cite every program called by pyAutoMR, such as PySCF, MOKIT, mrh, etc.