What's new in GaussSum 3.0.1
Feb 16, 2016
- 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)
New in GaussSum 3.0 (Nov 18, 2013)
- 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)
New in GaussSum 2.2.6 (Feb 18, 2013)
- 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).
New in GaussSum 2.2.5 (Jan 24, 2011)
- 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).
New in GaussSum 2.2.3 (Feb 18, 2010)
- Fix problems with Linux version (Daniel Liedert). Minor doc fixes (Irena Efremenko).
New in GaussSum 2.2.1 (Nov 17, 2009)
- Fix bug in importing cclib (Daniel Liedert). Parser updated to handle Gaussian09 CD output (Rino Pescitelli).
New in GaussSum 2.2.0 (Nov 3, 2009)
- Update in parsing library (to cclib r877)
- Added support for creating EDDM maps with Gaussian
New in GaussSum 2.1.6 (Apr 13, 2009)
- Can now handle unrestricted TD-DFT calculations correctly (previously there were errors in the contribution descriptions in UVData.txt).
New in GaussSum 2.1.5 (Feb 26, 2009)
- Updated cclib to cclib 0.9+ (r840).
- Fixed problem reparsing GeoOpts.
- Fixed problem with exe on Windows with default Gnuplot and Docs locations.
New in GaussSum 2.1.4 (Jun 11, 2008)
- Bugfixes for UVData.txt which had incorrect % contributions of singly-excited configurations and incorrect changes in electron density of groups.