*I.1 Description of KiSThelP Input File format for a molecule (or atom) :*

In order to perform a KiSThelP calculation, the user
must prepare a .kinp input file. Alternatively, it is to be noted that KiSThelP can read the needed
electronic structure data directly from a gaussian
output file (g03 or g09 or g16 frequencies job) or
NWChem or GAMESS or ORCA output file as well.
In this case, a .kinp file is automatically built from a single Frequency job. This is the easiest way to build a .kinp file.

KiSThelP needs a Molecular System file (with .kinp file extension)
for the following calculations :

- thermodynamic properties of a molecule (atom).
- rate constant calculation (reactant (s) )
- equilibrium constant calculation (reactant(s) and product(s))

The basic way to provide input data to KiSThelP is by
using an ASCII input file with kinp file extension. KiSThelP typically processes the .kinp input file
to obtain keywords that tell what are the data. The content of this
text file is divided into several different sections. Each section
begins with a specific keyword and ends with the *END keyword. They
represent the categories of input data and are self-explanatory. For a
molecular calculation, 7sections are required: MASS, FREQUENCIES,
NUMBER OF SYMMETRY, LINEAR, MOMENT OF INERTIA, POTENTIAL ENERGY,
ELECTRONIC DEGENERACY. For an atom only 3 sections are expected: MASS, POTENTIAL ENERGY, ELECTRONIC
DEGENERACY. Any text appearing after each
keyword is a comment added to enhance readability. Note that atomic
coordinates are not required.

The sections can appear in any arbitrary order in the input file, however, all sections must be present: 7 for a molecular system, 3 for an atom. Moreover each KEYWORD must start the line. Each section can contain one or more lines of data. Comments outside a *KEYWORD ... *END section are allowed, or even after the KEYWORD (on the same line). Note that keywords are not case-sensitive. But no blank lines are expected within a section. Checks on the consistency of data are made.

Remark2: as said before, a frequency output is required by KiSTHelP as input to generate automatically the .kinp input file. This is also true for an atomic system : although this makes no sense for an atom to perform a frequency job, it is required by KiSThelP for gaussian and GAMESS.

__for a Molecular System__

__KEYWORD__S :

MASS

FREQUENCIES

LINEAR

NUMBER
OF SYMMETRY

MOMENT
OF INERTIA

POTENTIAL
ENERGY

DEGENERACY
ELECTRONIC

__DIFFERENT SECTIONS__
:

*MASS

mass of
the system in amu

*END

*FREQUENCIES

list of
vibrational frequency
numbers in cm-1
(one per line)

*END

*LINEAR

only "linear" or "not
linear" text values are allowed
here

*END

*NUMBER
OF SYMMETRY

rotational
symmetry number

*END

*MOMENT
OF INERTIA

list of
moments of inertia in amu bohr**2

*END

*POTENTIAL
ENERGY

electronic
energy in hartree

*END

*ELECTRONIC
DEGENERACY

degeneracy
of the electronic state

*END

****** Remark 1 ******

Though
the "NUMBER OF SYMMETRY" section must always be

given, the reaction path degeneracy (given through GUI) will be
used
instead to

perform rate constant calculations. In this case (rate constant
calculation),

the symetry number is unused in statistical calculations.

****** Remark 2 ******

To account for deviations from the harmonic oscillator, a hindered
rotor approach has been implemented in KiSThelP (HRDS treatment).

To perform such calculation on a selected vibrational mode, a second
parameter (rotational energy barrier in kJ/mol) is required in addition

to the vibrational frequency number. See below Example2.

*********************

__EXAMPLE 1 for a
Molecular System__ (Keywords are in red colour):

*MASS (in amu) __A comment can be put here on the
same line__

58.04186

*END

__Note that
keywords are not case-sensitive and
blank lines
also can be inserted between sections__

*Frequencies (in cm-1)

3265.1291

3264.2190

3219.0051

3213.3760

3131.8439

3127.3320

1794.3050

1546.9059

1529.0550

1525.7833

1523.3232

1442.1788

1435.1894

1280.8721

1147.4441

1110.7875

923.3173

915.1324

814.0778

534.8400

487.9528

382.2085

142.1126

57.0465

*END

*LINEAR

not linear

*END

*NUMBER OF SYMMETRY

1

*END

*POTENTIAL ENERGY (in hartree)

-192.57140734712

*END

*MOMENT OF INERTIA (in au)

179.61593

211.03586

368.45898

*END

*ELECTRONIC DEGENERACY

1

*END

*MASS (in amu)

30.04695

*END

associated

*FREQUENCIES (in cm-1)

313.2818 12.38

827.1342

828.3265

1007.5319

1225.6507

1226.4910

1418.3577

1441.0353

1516.7221

1517.1107

1521.4155

1521.7532

3043.1290

3044.2548

3098.2240

3098.4534

3122.2106

3122.3672

*END

*LINEAR

not linear

*END

*NUMBER OF SYMMETRY

1

*END

*POTENTIAL ENERGY (in hartree)

-79.8387385

*END

*MOMENT OF INERTIA (in au)

22.45

90.60

90.60

*END

*ELECTRONIC DEGENERACY

1

*END

__for an Atom__

__KEYWORD__S :

MASS

POTENTIAL
ENERGY

DEGENERACY
ELECTRONIC

__DIFFERENT SECTIONS__
:

*MASS

mass of
the system in amu

*END

*POTENTIAL
ENERGY

electronic
energy in hartree

*END

*ELECTRONIC
DEGENERACY

degeneracy
of the electronic state

*END

__EXAMPLE for an atom__
:

*MASS (in amu)

78.91834

*END

*POTENTIAL ENERGY (in hartree)

-192.57140734712

*END

*ELECTRONIC DEGENERACY

2

*END