Release Notes for Version 2.0: main differences compared to GaussSum 1.Ccwatcher monitors the progress of computational chemistryĬalculations during their runtime. Release Notes for Version 2.0.2: COOP now works for unrestricted calculations.
Release Notes for Version 2.0.3: Plotting vibrational frequencies now works for frequencies that don't have symmetry labels. Release Notes for Version 2.0.4: Plotting vibrational frequencies now works for GAMESS calculations that have imaginary frequencies (bug fix in cclib). Release Notes for Version 2.0.5: Parsing was failing for Gaussian files with "pop=regular". 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).
Gausssum 3 code#
Underlying code now uses Numpy for numerical calculation, rather than the deprecated Numericįixed error in the output of DOS_spectrum.txt where the 'Total' column was equal to the values for the first group
Gausssum 3 update#
Major update in parsing library (upgraded from cclib 0.6.1 to cclib 0.8dev)Ĭompressed log files (.zip. 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 2.1.2: Bugfix for off-by-one error in orbital names in major and minor contributions in UVData.txt. Release Notes for Version 2.1.3: Bugfixes for incorrect data for energies in CDSpectrum.txt and incorrect units in heading in UVData.txt. 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.
Gausssum 3 windows#
Fixed problem with exe on Windows with default Gnuplot and Docs locations. Release Notes for Version 2.1.5: Updated cclib to cclib 0.9+ (r840). 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). Update in parsing library (to cclib r877)Īdded support for creating EDDM maps with Gaussian Parser updated to handle Gaussian09 CD output (Rino Pescitelli). Release Notes for Version 2.2.1: Fix bug in importing cclib (Daniel Liedert). Release Notes for Version 2.2.2: Fix problems with Linux version (Daniel Liedert). Parser updated to cclib r884 (Mahesh Kumar, Dan Matusek). Release Notes for Version 2.2.3: Fix serious bug with EDDM (Carlo Nervi, Carlos Silva Lopez). Release Notes for Version 2.2.4: Parser updated to cclib r912 (Tiago Silva). Thanks to Li-She Gan for identifying this problem and pointing me to this paper.
Corrected equation used for circular dichroism to match that from Stephens and Harada (see circular dichroism docs for ref). Removed minus signs in output for TD-DFT (previously these indicated the sign of the contribution). Release Notes for Version 2.2.5: Parser updated to cclib r923 (Ben Stein, Marius Retegan). Blank lines in Groups.txt are now ignored. Support has been added for calculating charge density changes for unrestricted calculations (requested by Phil Schauer).
Gausssum 3 Patch#
Release Notes for Version 2.2.6: A patch from Thomas Pijper was integrated to enable calculation of Raman intensities (from Raman activity). Gnuplot location undefined for new users of GaussSum (Guillaume Lamoureux). Release Notes for Version 2.2.6.1: Bugfix for 2.2.6. Update in parsing library (to cclib r1064) This is the first version of GaussSum that uses Python 3 instead of Python 2
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