MBPAC - A Many-Body Software Package


Date of most recent change to this page:   October 1, 2012
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: October 1, 2012

MBPAC 2012-4A description:

MBPAC 2012-4A manual

To obtain MBPAC 2012-4A:

MBPAC 2012-4A is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain MBPAC from Minnesota, please fill out the online license form at the link below. You will then receive the password required for downloading by email. MBPAC distribution at Minnesota is currently being handled by Software Manager.

 
MBPAC 2012-4A user or group license form
MBPAC 2012-4A site license form
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