Introduction
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# Introduction

GaussSum parses the output files of ADF, Dalton, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar, Molpro, NWChem, ORCA, Psi and QChem calculations to extract useful information.

It is written by Noel O'Boyle and is available for free under the GNU Public License. For up-to-date information, please see http://gausssum.sf.net.

GaussSum version 3.0 can do the following:

- display all lines containing a certain phrase

- follow the progress of the SCF convergence

- follow the progress of a geometry optimisation

- extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals

- plot the density of states spectrum (and the partial density of states, in the case of groups of atoms)

- plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti-bonding nature of an overlap between atoms/groups

- extract information on the UV-Vis transitions, including the change in the charge density of groups of atoms

- plot the UV-Vis spectrum and the circular dichroism spectrum

- extract information on IR and Raman vibrations

- plot the IR and Raman spectra, which may be scaled using general or individual scaling factors

- Handle compressed log files (.zip, .gz, .bz2) as easily as regular log files.

Release Notes for Version 3.0.2:

- Update in parsing library (to cclib 1.5)

- No longer include cclib as part of the GaussSum source distribution

- Create a DOS spectrum even where one or more eigen values are "nan" (e.g. asterisks in a Gaussian output file). Such values are simply ignored.

- Correct the size of the About box (Daniel Liedert)

Release Notes for Version 3.0.1:

- Update in parsing library (to cclib 1.3.1+) adding support for several additional computational chemistry packages

- Avoid use of deprecated "oldnumeric" numpy module (Clyde Fare, Erlendur Jónsson)

- Correct name of output folder to gausssum3 (Angelo Rossi)

- Correct the size of the About box (Daniel Liedert)

Release Notes for Version 3.0:

- This is the first version of GaussSum that uses Python 3 instead of Python 2

- Use Matplotlib instead of Gnuplot

- Update in parsing library (to cclib r1064)

Release Notes for Version 2.2.6.1: Bugfix for 2.2.6. Gnuplot location undefined for new users of GaussSum (Guillaume Lamoureux).

Release Notes for Version 2.2.6: A patch from Thomas Pijper was integrated to enable calculation of Raman intensities (from Raman activity). Support has been added for calculating charge density changes for unrestricted calculations (requested by Phil Schauer). Blank lines in Groups.txt are now ignored.

Release Notes for Version 2.2.5: Parser updated to cclib r923 (Ben Stein, Marius Retegan). Removed minus signs in output for TD-DFT (previously these indicated the sign of the contribution). Corrected equation used for circular dichroism to match that from Stephens and Harada (see circular dichroism docs for ref). Thanks to Li-She Gan for identifying this problem and pointing me to this paper.

Release Notes for Version 2.2.4: Parser updated to cclib r912 (Tiago Silva).

Release Notes for Version 2.2.3: Fix serious bug with EDDM (Carlo Nervi, Carlos Silva Lopez). Parser updated to cclib r884 (Mahesh Kumar, Dan Matusek).

Release Notes for Version 2.2.2: Fix problems with Linux version (Daniel Liedert). Minor doc fixes (Irena Efremenko).

Release Notes for Version 2.2.1: Fix bug in importing cclib (Daniel Liedert). Parser updated to handle Gaussian09 CD output (Rino Pescitelli).

Release Notes for Version 2.2.0:

- Update in parsing library (to cclib r877)

- Added support for creating EDDM maps with Gaussian

Release Notes for Version 2.1.6: Can now handle unrestricted TD-DFT calculations correctly (previously there were errors in the contribution descriptions in UVData.txt).

Release Notes for Version 2.1.5: Updated cclib to cclib 0.9+ (r840). Fixed problem reparsing GeoOpts. Fixed problem with exe on Windows with default Gnuplot and Docs locations.

Release Notes for Version 2.1.4: Bugfixes for UVData.txt which had incorrect % contributions of singly-excited configurations and incorrect changes in electron density of groups.

Release Notes for Version 2.1.3: Bugfixes for incorrect data for energies in CDSpectrum.txt and incorrect units in heading in UVData.txt. Updated cclib to cclib 0.8 beta

Release Notes for Version 2.1.2: Bugfix for off-by-one error in orbital names in major and minor contributions in UVData.txt.

Release Notes for Version 2.1.1: Updated the code to save results to gausssum2.1 subfolder, along with some minor documentation fixes

Release Notes for Version 2.1.0:

- Major update in parsing library (upgraded from cclib 0.6.1 to cclib 0.8dev)

- Jaguar log files now supported

- Compressed log files (.zip, .gz., .bz2) supported

- Underlying code now uses Numpy for numerical calculation, rather than the deprecated Numeric

- Fixed error in the output of DOS_spectrum.txt where the 'Total' column was equal to the values for the first group

- Fixed problem plotting the COOP

Release Notes for Version 2.0.6: Plotting the PDOS was failing due to 'type' issues with Numeric arrays (due to changes in cclib 0.6.1).

Release Notes for Version 2.0.5: Parsing was failing for Gaussian files with "pop=regular".

Release Notes for Version 2.0.4: Plotting vibrational frequencies now works for GAMESS calculations that have imaginary frequencies (bug fix in cclib).

Release Notes for Version 2.0.3: Plotting vibrational frequencies now works for frequencies that don't have symmetry labels.

Release Notes for Version 2.0.2: COOP now works for unrestricted calculations.

Release Notes for Version 2.0: main differences compared to GaussSum 1.0

- This is the first release of GaussSum that uses cclib to parse output files.

- Calculation of the DOS and COOP uses matrix algebra now, and is almost instant.

- Images can now be saved as .png files.

- Groups can be described in terms of atomic orbitals now (and not just atoms).

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