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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 frequencies job) or NWChem or GAMESS  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  for the following calculations :

The first way to provide input data to KiSTheP is by using an ASCII input file. KiSThelP typically processes the 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.



KEYWORDS :

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

 


EXAMPLE 2 for a Molecular System (Hindered rotor treatement): 

*MASS
(in amu)
30.04695
*END

Note that here below, one vib. mode has got two parameters: frequency value
associated with the hindered mode, and the hindered barrier height in kJ/mol (12.38)
*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


KEYWORDS :

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

 

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