October 30, 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-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.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
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