Automatic MR based on PySCF
Project description
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 yourPYTHONPATH
Features
- UHF -> UNO (-> PM LMO -> assoc rot) (-> GVB) -> CASSCF
- UHF -> SUHF -> CASSCF
- RHF (-> vir MO projection -> PM LMO -> pairing) (-> GVB ) -> CASSCF
- CASSCF -> NEVPT2
- 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
TODO
- TDDFT NO -> CASSCF
Citation
Please cite pyAutoMR as
Shirong Wang, pyAutoMR, https://github.com/hebrewsnabla/pyAutoMR (accessed month day, year)
and cite every program called by pyAutoMR, such as PySCF, MOKIT, mrh, etc.
If you peform calculations involving GVB, please also cite the following two papers
DOI: 10.1021/acs.jctc.8b00854; DOI: 10.1021/acs.jpca.0c05216.
Project details
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