The bond energy/bond order population (BEBOP) program is a computational chemistry algorithm that computes accurate molecular energies at equilibrium and bond energies using well-conditioned Hartree-Fock orbital populations and bond orders from approximate quantum chemistry methods.
git clone https://github.com/keithgroup/bebop-qc
cd bebop-qc
pip install .
Currently, we have developed BEBOP-1 and BEBOP-2 models, and each of these models require output from the MinPop algorithm when running Hartree-Fock. Below is an example of how to do this in Gaussian 16 for each model.
- Optimize your molecular structure using your preferred level of theory (e.g., B3LYP/CBSB7 and B3LYP/cc-pVTZ+1d).
# Opt B3LYP/CBSB7
# Opt B3LYP/cc-pVTZ+1d
- Run Hartree-Fock on the optimized structure in Gaussian.
# SP ROHF/CBSB3 Pop=(Full) IOp(6/27=122,6/12=3)
Execute bebop1
and bebop2
for BEBOP-1 and BEBOP-2, respectively. Run this in the command line:
bebop1 -f {name_file} --be --sort --json > {name_file}.bop
bebop2 -f {name_file} -parameter_folder {parameter_folder} --be --sort --json --ionicity > {name_file}.bop
where {name_file}
is the Hartree-Fock Gaussian output file and {parameter_folder}
is the name or path of the BEBOP-2 parameter folder. Note that BEBOP-2 parameters are stored in json files under the opt_parameters
folders.
Some examples of BEBOP-1 and BEBOP-2 output files are found in the examples
directory.
Some details of the parsers used in bebop1
and bebop2
source codes.
$ bebop1 -h
usage: bebop1 [-h] -f F [--be] [--sort] [--json]
compute BEBOP atomization energies and bond energies (i.e., gross and net)
optional arguments:
-h, --help show this help message and exit
-f F name of the Gaussian Hartree-Fock output file
--be compute BEBOP bond energies (net and gross bond energies)
--sort sort the net BEBOP bond energies (from lowest to highest in energy)
--json save the job output into JSON
$ bebop2 -h
usage: bebop2 [-h] -f F [-param_folder PARAM_FOLDER] [--be] [--sort] [--json] [--ionicity]
compute BEBOP atomization energies and bond energies (i.e., gross and net)
optional arguments:
-h, --help show this help message and exit
-f F name of the Gaussian Hartree-Fock output file
-param_folder PARAM_FOLDER
name of BEBOP-2's parameter path/folder (default: opt_parameters)
--be compute BEBOP bond energies (net and gross bond energies)
--sort sort the net BEBOP bond energies (from lowest to highest in energy)
--json save the job output into JSON
--ionicity percent of ionicity per each bond and entire molecule
Please cite:
BEBOP-1: Barbaro Zulueta, Sonia V. Tulyani, Phillip R. Westmoreland, Michael J. Frisch, E. James Petersson, George A. Petersson, and John A. Keith Journal of Chemical Theory and Computation 2022 18 (8), 4774-4794 DOI: 10.1021/acs.jctc.2c00334
BEBOP-2: Barbaro Zulueta, George A. Petersson, and John A. Keith; Many-Body Bond and Charge Model Contributions to BEBOP Model 2024 (in preparation).
Distributed under the MIT License.
See LICENSE
for more information.