KiSThelP - a program to predict thermodynamic properties and rate constants from quantum chemistry results.
Revision history
03/14/2014:
Prevent an infinite loop when the user forgot the mandatory **END keywords for a Reaction Path Point
04/22/2014:
update of file list employed during the calculation, after an error occurred
04/22/2014:
update critical energy E0 (RRKM calculation) when the scaling factor is changed
04/23/2014:
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
04/24/2014:
3D plot (temperature and pressure ranges) now available for all the properties
04/25/2014:
Windows Gaussian outputfiles now supported
04/29/2014:
Improvement of the building reaction path facility, allowing
directly reading quantum chemistry output files
04/30/2014:
Plot of vibrational frequencies along the IRC path now available
for variational calculations
02/10/2015:
Fix a problem occuring when quantum chemistry output filename contains capitals (problem occuring only on Linux systems)
02/10/2015:
GAMESS2013 outputfiles now supported
02/10/2015:
Bug fixed when reading multiplicity in Gaussian output file for anionic cases
03/19/2015:
Fix a small bug concerning pressure text display in the pressure field in the GUI after a calculation reset
04/15/2016:
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.
04/15/2016:
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).
04/15/2016:
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.
07/20/2019:
Parser designed for reading ORCA and MOLPRO quantum chemistry package output files. User documentation improved.
10/28/2019:
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.
03/04/2021
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.
