MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empiricalquantum chemistry algorithms, and it runs on Windows, Mac, and Linux.[1]
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MOPAC2016 is the current version. MOPAC2016 is able to perform calculations on small molecules and enzymes using PM7, PM6, PM3, AM1, MNDO, and RM1. The Sparkle model (for lanthanide chemistry)[2] is also available. Academic users can use this program for free, whereas government and commercial users must purchase the software.[3]
WebMO is a free World Wide Web-based interface to computational chemistry packages. Support for Gaussian09, MOPAC 2009, Gamess 2009, Molpro 2009, NW-Chem 5.1, PC-Gamess 7.1, PQS 3.3, Q-Chem 3.2, Tinker 5.0; Users draw structures in a 3D java editor, run calculations, and view results, all from their web browser; No software to install on the. Coinciding with the availability of student-friendly software, computational chemistry has been introduced in many graduate and undergraduate courses over the past few decades. 1-7 Many excellent examples of lecture and laboratory exercises have been presented in the literature across college-level instruction. Given the obvious ability of computational chemistry to help students. Feb 23, 2018 Popular Alternatives to Marvin for Windows, Mac, Linux, iPhone, iPad and more. Explore 13 apps like Marvin, all suggested and ranked by the AlternativeTo user community. XDrawChem is a free software program for drawing chemical structural formulas, available for Unix and Mac OS. Ghemical is computational chemistry package, which is. Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem. Primary functions are to supply.
MOPAC was largely written by Michael Dewar's research group at the University of Texas at Austin.[4] Its name is derived from Molecular Orbital PACkage, and it is also a pun on the Mopac Expressway that runs around Austin.[5]
MOPAC2007 included the new Sparkle/AM1, Sparkle/PM3, RM1 and PM6 models, with an increased emphasis on solid state capabilities. However, it does not have yet MINDO/3, PM5, analytical derivatives, the Tomasi solvation model and intersystem crossing. MOPAC2007 was followed by the release of MOPAC2009 in 2008 which presents many improved features [6]
The latest versions are no longer public domain software as were the earlier versions such as MOPAC6 and MOPAC7. However, there are recent efforts to keep MOPAC7 working as open source software. An open source version of MOPAC7 for Linux is also available.[7] The author of MOPAC, James Stewart, released in 2006 a public domain version of MOPAC7 entirely written in Fortran 90 called MOPAC7.1.
See also[edit]
References[edit]
- ^'MOPAC'. Stewart Computational Chemistry.
- ^'Lanthanide Complexes Computational Chemistry'. Archived from the original on 2018-10-14. Retrieved 2006-12-08.
- ^'MOPAC2012 Brochure'(PDF). Stewart Computational Chemistry.
- ^Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.3.2 pg 342, MOPAC
- ^J. J. P. Stewart. 'General Description of MOPAC'. Stewart Computational Chemistry.
- ^[1]
- ^MOPAC7 Open Source Version
External links[edit]
- Source code and compiledbinaries at the Computational Chemistry List repository:
- Source code (in FORTRAN):
- Compiled binaries:
- MOPAC 6 for MS-DOS/Windows;
- MOPAC 6 for Windows 95/NT;
- MOPAC 6 with GUI (Winmostar)
- MOPAC 7 for MS-DOS/Windows
- MOPAC 7 for Linux
- MOPAC 2009 for LinuxWindows and Mac
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