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.MCSI - version 2010-1 is licensed under the Apache License, Version 2.0.
The manual of MCSI - version 2010-1 is licensed under CC-BY-4.0.
Publications of results obtained with the MCSI - version 2010-1 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 MCSI - version 2010-1 implies acceptance of the terms of the licenses. The software may be downloaded here.