MOPAC
Encyclopedia
In computational chemistry
, MOPAC is a popular computer program
designed to implement semi-empirical quantum chemistry
algorithms, such as MINDO
, MNDO
, AM1, PM3
, PM5, Sparkle/AM1, Sparkle/PM3 and RM1. It was largely written in the group of Michael Dewar at University of Texas, Austin. Its name is derived from Molecular Orbital PACkage, although it may also be a pun on the Mopac Expressway that runs around Austin.
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. The author of MOPAC, James Stewart, released in 2006 a public domain version of MOPAC7 entirely written in Fortran 90 called MOPAC7.1.
In 2007 James Stewart released MOPAC2007, which is free for academics.
MOPAC2007 includes 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 is available for both Windows and Linux operating systems.
MOPAC2007 was followed by the release of MOPAC2009 in 2008 which presents many improved features
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
, MOPAC is a popular computer program
Computer program
A computer program is a sequence of instructions written to perform a specified task with a computer. A computer requires programs to function, typically executing the program's instructions in a central processor. The program has an executable form that the computer can use directly to execute...
designed to implement semi-empirical quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
algorithms, such as MINDO
MINDO
MINDO, or Modified Intermediate Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Intermediate Neglect of Differential Overlap method of John Pople. It was developed by the group...
, MNDO
MNDO
MNDO, or Modified Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. Similarly, this method replaced the earlier...
, AM1, PM3
PM3 (chemistry)
PM3, or Parameterized Model number 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation....
, PM5, Sparkle/AM1, Sparkle/PM3 and RM1. It was largely written in the group of Michael Dewar at University of Texas, Austin. Its name is derived from Molecular Orbital PACkage, although it may also be a pun on the Mopac Expressway that runs around Austin.
The latest versions are no longer public domain software
Public domain software
Public domain software is software that has been placed in the public domain, in other words there is absolutely no ownership of the intellectual property that the software represents....
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
Linux
Linux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...
is also available. The author of MOPAC, James Stewart, released in 2006 a public domain version of MOPAC7 entirely written in Fortran 90 called MOPAC7.1.
In 2007 James Stewart released MOPAC2007, which is free for academics.
MOPAC2007 includes 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 is available for both Windows and Linux operating systems.
MOPAC2007 was followed by the release of MOPAC2009 in 2008 which presents many improved features
See also
- Semi-empirical quantum chemistry methods
- AMPACAMPACAMPAC is a general-purpose semiempirical quantum chemistry program. It is marketed by Semichem, Inc. and was developed originally by Michael Dewar and his group....
- Quantum chemistry computer programsQuantum chemistry computer programsQuantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock and some post-Hartree–Fock methods. They may also include density functional theory , molecular mechanics or semi-empirical quantum...
External links
- MOPAC 2002 Manual
- MOPAC 2009 Manual
- Source codeSource codeIn computer science, source code is text written using the format and syntax of the programming language that it is being written in. Such a language is specially designed to facilitate the work of computer programmers, who specify the actions to be performed by a computer mostly by writing source...
and compiledCompilerA compiler is a computer program that transforms source code written in a programming language into another computer language...
binariesExecutableIn computing, an executable file causes a computer "to perform indicated tasks according to encoded instructions," as opposed to a data file that must be parsed by a program to be meaningful. These instructions are traditionally machine code instructions for a physical CPU...
at the Computational Chemistry ListComputational Chemistry ListThe Computational Chemistry List was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world. According to the forum's web site, it is estimated that more than 3000 members in more than 50 countries are reading CCL messages...
repository:- Source code (in FORTRANFortranFortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing...
): - Compiled binaries:
- MOPAC 6 for MS DOS/WindowsMicrosoft WindowsMicrosoft Windows is a series of operating systems produced by Microsoft.Microsoft introduced an operating environment named Windows on November 20, 1985 as an add-on to MS-DOS in response to the growing interest in graphical user interfaces . Microsoft Windows came to dominate the world's personal...
; - MOPAC 6 for Windows 95Windows 95Windows 95 is a consumer-oriented graphical user interface-based operating system. It was released on August 24, 1995 by Microsoft, and was a significant progression from the company's previous Windows products...
/NTWindows NTWindows NT is a family of operating systems produced by Microsoft, the first version of which was released in July 1993. It was a powerful high-level-language-based, processor-independent, multiprocessing, multiuser operating system with features comparable to Unix. It was intended to complement...
; - MOPAC 6 with GUI (Winmostar)
- MOPAC 7 for MS DOS/Windows
- MOPAC 7 for LinuxLinuxLinux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...
- MOPAC 2009 for LinuxLinuxLinux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...
WindowsMicrosoft WindowsMicrosoft Windows is a series of operating systems produced by Microsoft.Microsoft introduced an operating environment named Windows on November 20, 1985 as an add-on to MS-DOS in response to the growing interest in graphical user interfaces . Microsoft Windows came to dominate the world's personal...
and MacMac OSMac OS is a series of graphical user interface-based operating systems developed by Apple Inc. for their Macintosh line of computer systems. The Macintosh user experience is credited with popularizing the graphical user interface...
- MOPAC 6 for MS DOS/Windows
- Source code (in FORTRAN
- MOPAC-5.018mn (MOPAC at the University of Minnesota)