Package: wnpp Severity: wishlist Owner: LI Daobing <[EMAIL PROTECTED]>
* 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) -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of "unsubscribe". Trouble? Contact [EMAIL PROTECTED]
