What's new in GaussSum 3.0
Jan 16, 2014
- 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 2.2.6.1 (Apr 9, 2013)
- Bugfix for 2.2.6. Gnuplot location undefined for new users of GaussSum
New in GaussSum 2.2.6 (Apr 9, 2013)
- A patch from Thomas Pijper was integrated to enable calculation of Raman intensities
- Support has been added for calculating charge density changes for unrestricted calculations
- Blank lines in Groups.txt are now ignored
New in GaussSum 2.2.5 (Apr 9, 2013)
- Parser updated to cclib r923
- Removed minus signs in output for TD-DFT (previously these indicated the sign of the contribution)
- Corrected equation used for circular dichroism
New in GaussSum 2.2.4 (Apr 9, 2013)
- Parser updated to cclib r912
New in GaussSum 2.2.3 (Apr 9, 2013)
- Fix serious bug with EDDM
- Parser updated to cclib r884
New in GaussSum 2.1.6 (Apr 15, 2009)
- Can now handle unrestricted TD-DFT calculations correctly (previously there were errors in the contribution descriptions in UVData.txt).