KiSThelP

KiSThelP 2021 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 can read its inputs directly from Quantum Chemistry Packages:

Gaussian
GAMESS
NWChem
ORCA
MOLPRO

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, C_v) 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 also devoted to rate constant calculations (TST, VTST, RRKM) for elementary reactions.

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 calculated prior to any KiSThelP calculation and obtained from electronic structure calculations using quantum chemistry package (Ex : GaussianXX, MOLCAS, GAMESS, NWChem, ORCA, MOLPRO).

Any KisthelP calculation is based on a .kinp input file:

The user can prepare this .kinp file himself. He will need data obtained from a Vibrational Frequency job trough a quantum calculation.

Or KiSThelP can read the needed data directly from a Gaussian or NWChem or GAMESS or ORCA or MOLPRO output file . In this case, a .kinp file is automatically built after reading the quantum chemistry output.

Note that 2 kinds of .kinp input file exists:

"molecular (or atom)" .kinp files : needed for Molecular and Equilibrium constant calculations, or reactant(product) in rate constant calculations.

"reaction path" .kinp files : required for describing either the Transition State (TS) or a full reaction path in rate kinetic calculations.

We describe below the input file format for a molecular system (or atom), and for a reaction path (transition state alone, or transition state together with some other IRC points).

How to create a KiSThelP Input File on your own:

1) For a molecule (or atom)

2) For a ReactionPath

II How to generate the KiSThelP input file directly from Quantum Chemistry packages

III Description of KiSThelP Tools Bar

Different menus are available in KiSThelP Tools Bar :

IV Description of KiSThelP Temperature Bar

1) Single Temperature Mode

2) Temperature Range Mode

V Description of KiSThelP Pressure Bar

1) Single Pressure Mode

2) Pressure Range Mode