Prevent an infinite loop when the user forgot the mandatory **END keywords for a Reaction Path Point
update of file list employed during the calculation, after an error occurred
update critical energy E0 (RRKM calculation) when the scaling factor is changed
Change the integration scheme for Eckart tunneling calculations;
The Simpson integration replaces the Gauss-Laguerre integration,
with improved precision, avoiding abnormal fluctuation in calculating
tunneling as a function of temperature
3D plot (temperature and pressure ranges) now available for all the properties
Windows Gaussian outputfiles now supported
Improvement of the building reaction path facility, allowing
directly reading quantum chemistry output files
Plot of vibrational frequencies along the IRC path now available
for variational calculations
Fix a problem occuring when quantum chemistry output filename contains capitals (problem occuring only on Linux systems)
GAMESS2013 outputfiles now supported
Bug fixed when reading multiplicity in Gaussian output file for anionic cases
Fix a small bug concerning pressure text display in the pressure field in the GUI after a calculation reset
For an unimolecular reaction, Kisthelp now allows for dealing with linear TS and/or linear reactant with different vibrational frequency numbers. As a consequence, the k(E) panel is not displayed for an unimolecular reaction involving either a linear reactant or/and TS.
Bug fixed concerning data reading from gaussian input file when there are two sets of vibrational frequencies (typically an optimization using calcall followed by a frequency job).
Bug fixed in the menu build reaction path when choosing a reaction path filename identical to an existing file.
A warning is now given to a user attempting to process a molecule having one or more imaginary vibrational frequencies.
Parser designed for reading ORCA and MOLPRO quantum chemistry package output files. User documentation improved.
Bug fixed for the MOLPRO parser : the section --Normal Modes of low/zero frequencies--
may contain 6 or more low values (not only 6). When 7 or more values are read from this section, the values beyond
the 6th likely correspond to hindered rotors and have to be taken in the set of vib frequencies.
A bug in the Inertia moments calculations from MOLPRO output has been corrected.
Bug fixed for ORCA and MOLPRO users: it is now possible to read a .out (.log) ORCA or MOLPRO output file in order to generate with KiSThelP a reaction path .kinp input file.
Documentation has been completed.