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 ([EMAIL PROTECTED]) Status: New -- LI Daobing
