RUN_MOPAC(1) MOPAC7 RUN_MOPAC(1)NAME
run_mopac7 - invoke mopac7 program
MOPAC provides routines to solve the electronic structure of molecules on a semi-empirical level. Available methods include MNDO, MINDO/3,
AM1 and PM3.
run_mopac7 will read input from name.dat and write output to name.out, also write restart file to name.res, density matrix to name.den,
logfile to name.log and archive/summary file to name.arc.
SEE ALSO mpqc(1)AUTHOR
MOPAC7 originally is a work of James J. P. Stewart and co-workers. The MOPAC7 package used as a base for this work was obtained from
Older versions can be obtained from
Changes made by Tommi Hassinen, University of Kuopio, Finland, April 2001. email <firstname.lastname@example.org>.
This manual page was written by LI Daobing <email@example.com>, for the Debian project (but may be used by others).
Check Out this Related Man Page
GABEDIT(1) User Manual GABEDIT(1)NAME
gabedit - graphical user interface (GUI) to computational chemistry packages
gabedit is a graphical user interface (GUI) to computational chemistry (Ab Initio) packages like: GAMESS-US, Gaussian, Molcas, Molpro,
MPQC, Q-Chem, that can help to generate keywords and options, molecule specifications and the input sections for even the most advanced
Included is an advanced "Molecule Builder" to rapidly sketch in molecules and examine them in three dimensions. It can further display a
variety calculation results (molecular orbitals; surfaces from the electron density, electrostatic potential, NMR shielding density; IR and
Raman computed spectra; ...). Most major molecular file formats are supported.
Exporting of a variety of file formats, like Poyray, BMP, JPEG, PNG, PPM and PS, is available. Even a series of pictures for animation
(vibration, geometry convergence, rotation, contours, planes color-coded) can be automatically generated.
There are no command line options to use.
SEE ALSO mpqc(1)
Documentation (manual and tutorials) is available online at the projects homepage at http://gabedit.sourceforge.net.
Abdul-Rahman Allouche <firstname.lastname@example.org>
Daniel Leidert <email@example.com>
Man-page author for the Debian system.
gabedit 01/2009 GABEDIT(1)
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