This repository contains the input files to reproduce the NEVPT2 calculations from the following paper:

Wyatt Zagorec-Marks, James E. T. Smith, Madison M. Foreman, Sandeep Sharma, J. Mathias Weber. Intrinsic Electronic Spectra of Cryogenically Prepared Protoporphyrin IX Ions in Vacuo – Deprotonation-Induced Stark Shifts. (Submitted).

If this work helped you in your research please cite us using one of the following:

@Article{D0CP03614E,
author ="Zagorec-Marks, Wyatt and Smith, James E. T. and Foreman, Madison M. and Sharma, Sandeep and Weber, J. Mathias",
title  ="Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo – deprotonation-induced Stark shifts",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2020",
volume  ="22",
issue  ="36",
pages  ="20295-20302",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D0CP03614E",
url  ="http://dx.doi.org/10.1039/D0CP03614E",
}

• PySCF v1.7.2
  • git commit: 7ba318ff7cae650b255d5c5b90ed550521d324f0

A summary of our results in presented in ./analysis/NEVPT2_summart.txt along with a condensed version in csv format in ./analysis/sa-3-mcscf_nevpt2.csv.

To reproduce our NEVPT2 results for a particular species, navigate to that directory, ensure your Python environment is properly set up for PySCF, then execute the following:

sh run_all.sh

Each directory contains one of these helper scripts to make workflow easy to reproduce. Below is an snippet showing the workflow in detail:

# Run RKS Calculation
python dft.py

# Run SA-MCSCF Calculation
python sa_mcscf.py > _logs/_sa_mcscf.out

# Run PT2 Calculations on all Excited States
python pt2.py 0 > _logs/_pt2_0.out
python pt2.py 1 > _logs/_pt2_1.out
python pt2.py 2 > _logs/_pt2_2.out