MCSI Home Page

October 30, 2010


MCSI 2010

Osanna Tishchenko, Masahiro Higashi, Titus V. Albu, José C. Corchado, Yongho Kim, Jordi Villà, Jinhua Xing, Hai Lin, and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute,
University of Minnesota, Minneapolis, MN 55455-0431, USA


MCSI is a program for carrying out MCSI (MCMM) calculations by the methods described in:

“Multiconfiguration Molecular Mechanics Algorithm for Potential Energy Surfaces of Chemical Reactions”
Y. Kim, J. C. Corchado, J. Villa, J. Xing, and D. G. Truhlar
Journal of Chemical Physics 112, 2718-2735 (2000).

"Non-Hermitian Multiconfiguration Molecular Mechanics"
O. Tishchenko, and D. G. Truhlar
Journal of Chemical Theory and Computation 5, 1454 (2009).

"Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions"
O. Tishchenko, and D. G. Truhlar
Journal of Chemical Physics 130, 024105 (2009).

“Molecular Mechanics for Chemical Reactions. A Standard Strategy for Using Multi-Configuration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling,”
T. V. Albu, J. C. Corchado, and D. G. Truhlar
Journal of Physical Chemistry A 105, 8465-8487 (2001).

“Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics”
O. Tishchenko, and D. G. Truhlar
Journal of Chemical Theory and Computation 3, 938-948 (2007).

"Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method"
M. Higashi and D. G. Truhlar
Journal of Chemical Theory and Computation 4, 790-803 (2008).

MCSI uses TINKER-version 3.5mn5, which is a modified version of

TINKER 3.5 by Jay W. Ponder
Dept. of Biochemistry & Molecular Biophysics,
Washington University School of Medicine, St. Louis, MO 63110, USA

MCSI 2010 description:

MCSI-version 2010 PDF manual

MCSI revision history

MCSI-v 2010 is the latest version of a computer program that was called MC-TINKER up through version 2009.  Beginning with version 2009-1, the name of the program is called MCSI.  MCSI is written in FORTRAN 90, including the FORTRAN 77 subset.

To obtain MCSI:

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

MCSI-version 2010 user or group license form
MCSI-version 2010 site license form
Download MCSI-version 2010


Links to other pages of interest:

Don Truhlar's Home Page
MC-TINKERATE Home Page

Jay Ponder's TINKER Home Page

Computational Chemistry at the University of Minnesota

Department of Chemistry at the University of Minnesota


This document last modified

Updated by:  Software Manager