[RFS] gausssum: Scripts which parse the output of Gaussian and GAMESS

[LI Daobing <lidaobing@gmail.com>]

http://sponsors.debian.net/viewpkg.php?id=32

Name: 	gausssum
Version: 	0.9-1
ITP/ITA Number: 	324632
Description: 	Scripts which parse the output of Gaussian and GAMESS
GaussSum can do the following: (Gau=Gaussian, GAM=GAMESS)
.
* display all lines containing a certain phrase (Gau/GAM)
* follow the progress of the SCF convergence (Gau/GAM)
* follow the progress of a geometry optimisation (Gau/GAM)
* extract molecular orbital information, including contributions of
groups of atoms to the molecular orbitals (Gau/GAM)
* plot the density of states spectrum (and the partial density of
states, in the case of groups of atoms) (Gau/GAM)
* plot the crystal orbital overlap population (COOP) spectrum, which
gives information on the bonding/anti-bonding nature of an overlap
between atoms/groups (Gau/GAM)
* extract information on the UV-Vis transitions, including the change
in the charge density of groups of atoms (Gau)
* plot the UV-Vis spectrum (Gau)
* automate the creation of electron density difference maps, which
visually show the change in charge density associated with a given
electronic transition (Gau)
* extract information on IR and Raman vibrations (Gau)
* plot the IR and Raman spectra, which may be scaled using general or
individual scaling factors (Gau)
Source Details: 	* http://gausssum.sourceforge.net/
* http://mentors.debian.net/debian/pool/main/g/gausssum/
Record Created: 	2005-08-23 09:22:02
Record Updated: 	2005-08-23 09:22:02
Sponsor: 	None
Maintainer: 	Daobing Li (lidaobing@gmail.com)
Status: 	New
-- 
LI Daobing