MBPAC - A Many-Body Software Package

Date of most recent change to this page:   July 31, 2021
Date of version 2012-4A:   September 27, 2012

MBPAC 2012-4A

Hannah Leverentz, Erin Dahlke, Hai Lin, Bo Wang, Jeremy Tempkin, Helena Qi, and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute,
University of Minnesota, Minneapolis, MN 55455-0431

MBPAC is a computer program for calculating electronic energies, gradients, and/or Hessians of molecular clusters by the electrostatically embedded many-body method (EE-MB). This program can carry out a two-body or three-body many-body expansion for the cluster of interest, it can perform the many-body expansion on the whole energy or just on the correlation energy, and it can use either point charges or screened charges for the electrostatic embedding. The program works in conjunction with either Gaussian 09 (for all types of calculations) or Molpro (for single-point energy calculations), which is called by a script to generate the needed electronic structure data. The code is fully parallel in that all monomer, dimer, and trimer calculations (and the full Hartree-Fock calculation if the EE-MB-CE option has been selected) can be run simultaneously.

MBPAC status:

Most recent version: 2012-4A
Date of most recent version: October 1, 2012
Date of most recent manual: January 12, 2022

MBPAC 2012-4A description:

MBPAC 2012-4A manual

Licensing and downloading:

MBPAC - version 2012-4A is licensed under the Apache License, Version 2.0.
The manual of MBPAC - version 2012-4A is licensed under CC-BY-4.0.

Publications of results obtained with the MBPAC - version 2012-4A software should cite the program and/or the article describing the program.

No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.

The use of the MBPAC - version 2012-4A implies acceptance of the terms of the licenses. The software may be downloaded here.

Links to other pages of interest:

This document last modified on Oct. 20, 2022
Updated by:  Software Manager