KiSThelP 2014 User Documentation
KiSThelP is intended as a working tool both for the general public and also for more expert users. It has been developed with the aim to facilitate the use of quantum results to compute molecular and reaction properties. It is however far from being exhaustive. Having a Graphical user Interface (GUI), KiSThelP makes it easy to get first results without spending too much time with documentation. Source code is available and free, what enables adding further abilities and improvement of the program by others.
KiSThelP is written in the programming language Java. One of the most significant advantages of Java is the ability to run a code on many different systems, thus making KiSThelP platform-independent. Since Java is object-oriented, KiSThelP has been written as a modular program and reusable code. This makes it easy to maintain, modify and extend the existing code as new objects can be created with small differences to existing ones. The reference manual is made available through the Help menu of KiSThelP both for users and developers.
KiSThelP can be used to examine the dependence of some well-known thermodynamic functions (H, S, G, Cv) on temperature and pressure. For example, the logarithimic dependence of the Gibbs free energy on the pressure at constant temperature, or the variation of the entropy with the temperature can be very easily illustrated for an ideal gas. These features make this program well suited to support and enhance students learning of thermodynamics fundamentals, taking the teaching content directly from results in molecular modelling.
KiSThelP is an interactive program that allows the user to change input data directly through the GUI, including the vibrational scaling factor, frequency values, potential energy, ...
First of all, the input file format is described. Next, a review of the
menus is undertaken.
I Description of KiSThelP Input File
KiSThelP needs data
separately from KiSThelP and obtained from electronic
structure calculations using quantum chemistry package (Ex :
GaussianXX, MOLCAS, GAMESS, NWChem, ...).
In order to perform a KiSThelP calculation, the user
must prepare a .kinp input file. For that, the Quantum Chemistry data are included in a KiSThelP data input file (.kinp extension). It is however to be noted
that KiSThelP can read the needed
data directly from a gaussian (g03
or g09 frequencies job) or
NWChem or GAMESS
output file as well. In
case, a .kinp
file is automatically built.
Note that 2 kinds of .kinp input file exists:
"molecular" (or atom) .kinp files, and "reaction path" .kinp files. Molecular and Equilibrium contant calculations will read "molecular" (or atom) .kinp files.
Rate constant calculations are based on both "molecular"
(or atom) .kinp file(s) for reactant(s)
"reaction path" .kinp file for describing either the Transition State
(TS) or a full reaction path.
We describe below the
input file format for a molecular system (or atom), and
for a reaction path (transition state, or transition
state together with some other IRC points).
How to create a KiSThelP Input File :
a molecule (or atom)
II Description of
Different menus are
in KiSThelP Tools Bar :
KiSThelP Temperature Bar
IV Description of