MOPAC MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. The semi-empirical Hamiltonians MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the calculation to obtain molecular orbitals, the heat of formation and its derivative with respect to molecular geometry. Using these results MOPAC calculates the vibrational spectra, thermodynamic quantities, isotopic substitution effects and force constants for molecules, radicals, ions, and polymers. For studying chemical reactions, a transition state location routine and two transition state optimizing routines are available. For users to get the most out of the program, they must understand how the program works, how to enter data, how to interpret the results, and what to do when things go wrong. The Linux adaptation is based on the public domain version of the MOPAC 7 source files.

Current Version:   7.01 License Type:   Public Domain

Home Site: ftp://infomeister.osc.edu/pub/chemistry/software/LINUX/mopac7/ (USA) ftp://esca.atomki.hu/mopac7/LINUX/ (Europe) Source Code Availability:   Yes riginal source: mopac7.tar.Z (592 kbyte) [USA] [Europe] The unified patch file: mopac7-linux.diff.Z (71 kbyte) [USA] [Europe] The updated source: mopac-7.01-3.src.rpm (386 kbyte) [USA] [Europe] Available Binary Packages: Debian Package:   No RedHat RPM Package:   mopac-7.01-3.i386.rpm (365 kbyte) [USA] [Europe] Other Packages:   mopac7-elf-linux.tar.gz (383 kbyte) [USA] [Europe] Targeted Platforms: Linux, UNIX Software/Hardware Requirements: The following libraries are needed: libf2c, libc.so.5 and libm.so.5 The memory requirement (RAM + swap total size) depends on the program configuration. mopac7-elf-linux.tar.gz: ( max. 30 H and 30 heavy atoms) 32 Mbyte mopac-7.01-3.i386.rpm: (max. 60 H and 60 heavy atoms) 80 Mbyte

Other Links: http://www.schrodinger.com/mopac2.html (MOPAC 2000 commercial version) Documentation (TeX and DVI) mopac7-man.tar.Z (456 kbyte) [USA] [Europe] http://t1.chem.umn.edu/mopac/ (MOPAC 5.07mn Home Page) Mailing Lists/USENET News Groups: None User Comments: None See A Screen Shot? (Not Yet)

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