[tomchiah]

Hi all,

Currently I am using FITDAT to generate therm.dat, thermodynamics data file for chemkin. The input file in the end is the one I used in FITDAT. However I keep getting this error:

SUMMARY: ERROR(s) on species input

ERROR condition returned from FITDAT


May I know how to resolve this issue? Besides that,

DATA ! start of table, 4 columns to follow,
! T(K), Cp(cal/mole-K), S(cal/mole K), H(Kcal/mole)
0300.00 007.165 043.926 000.013
0400.00 007.087 045.974 000.725
0500.00 007.056 047.552 001.432
: : : :
: : : :
4900.00 009.232 065.778 038.571
5000.00 009.249 065.965 039.495
END ! END required to start processing data

I noticed this is data that required by the input file however is there any database I can find these data?

! Sample input for fitting data with equality constraints
! * means the keyword and data is optional, else the keyword is required
! exclamation (!) may be used for comments
!
!DIAG 1 ! * print relative error diagnostics (default=NO)
DIAG 2 ! * print relative errors, plus table of Cp,H,S data vs. fit
values
!DATE 032800 ! * fill date field in output
SPEC OH ! species name
ELEM O 1 ! elemental composition
ELEM H 1
TEMP 1000 ! * equality constraint (default=none)
TMIN 301 ! * start temperature for fit (default=300)
! if TMIN > first data point, truncate input data
!TMAX 6000 ! * end temperature for fit (default=last data point given),
! if TMAX < last data point, truncate input data
! if TMAX > last data point, extrapolate TMAX data
H298 9.32 ! formation enthalpy @298K, Kcal/mole
! S298 43.88 ! * formation entropy @298K, cal/mole
LINR N ! * linearity of molecule (Y/N)
DATA ! start of table, 4 columns to follow,
! T(K), Cp(cal/mole-K), S(cal/mole K), H(Kcal/mole)
0300.00 007.165 043.926 000.013
0400.00 007.087 045.974 000.725
0500.00 007.056 047.552 001.432
: : : :
: : : :
4900.00 009.232 065.778 038.571
5000.00 009.249 065.965 039.495
END ! END required to start processing data
!
! Sample input for fitting with vibrational frequencies input
!
DIAG 2 !* 1, print max relative error;
! 2, also print data
! (default=0)
SPEC SIH2 ! species symbol
PHAS G !* G,L,S (default='G')
LINR N !* linearity of molecule (default 'Y' if 1 VIBE,else 'N')
TEMP 1000 !* equality constraint (default is one range, no equality
! constraint)
TMAX 5000 !* max temperature for fitting (default=6000)
TMIN 300 !* min temperature
ELEM SI 1 ! elemental composition
ELEM H2 1
VIBE 999.83 ! vibrational frequency, cm-1
VIBE 2011.69
VIBE 2001.72
H298 58.0 ! formation enthalpy @298K, Kcal/mole
S298 49.4 ! formation entropy @298K, cal/mole
END

Source of the code: https://www3.nd.edu/~powers/ame.60636/kee2000.pdf

[tomchiah]

Anyone can help or suggest on this issue?