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Bug#324632: ITP: gausssum -- Scripts which parse the output of Gaussian and GAMESS

Package: wnpp
Severity: wishlist
Owner: LI Daobing <lidaobing@gmail.com>

* Package name    : gausssum
  Version         : 0.9
  Upstream Author : Noel O'Boyle
* URL             : http://gausssum.sourceforge.net/
* License         : GPL
  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)
-- System Information:
Debian Release: testing/unstable
  APT prefers unstable
  APT policy: (500, 'unstable'), (1, 'experimental')
Architecture: i386 (i686)
Shell:  /bin/sh linked to /bin/bash
Kernel: Linux 2.6.12-1-686-smp
Locale: LANG=en_US.UTF-8, LC_CTYPE=en_US.UTF-8 (charmap=UTF-8)

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