SSUMES reference manual

files created in the current directory:

ratout.dat
ratout.csv
popout.dat

The mas55c3 program is a modified version of MAS55 program in the UNIMOL suite. This manual is prepared mostly for the description of its input, MASTER input file, which is also used by the SSUMES programs. The mas55c3 program itself is also useful for the steady-state dissociation problem of single-well system.

Part of the MASTER input file, rc2h2ph_s_mas.dat, generated from a sample RRKM input rc2h2ph_s_rrkm.inp by rrkmth is shown below.

 phenylc2h2 2-channel (ch3-ch*,ch4-cc*) simple mode… ·· 1   TITLE
   400            2  100                             ·· 2   INC,NCHAN,INCCHK
  0.1000E-05 0.1000E-05 0.1000E-05                   ·· 3   ERR1,ERR2,ERR3
       30.162                                        ·· 4   E0
 -2                                                  ·· 5   NALPHA
  400.                                               ·· 6   ALPHAV(I),I=1,NALPHA
  0 1                                                ·· 7   IXV,JXV
    7                                                ·· 8   NP
  0.7600E+02 0.7600E+03 0.7600E+04 0.7600E+05 0.760… ·· 9   PR(I),I=1,NP
  0.0                                                ·· 10  PALMT
      0                                              ·· 11  JAV
    6                                                ·· 12  NTEMP
  2000.00   1000.00    666.67    500.00    400.00  … ·· 13  TEMPV(I),I=1,NTEMP
        4.240     103.055      28.013     271.000    ·· 14  SGMA,WT1,WT2,EPS
  1 2                                                ·· 15  IOPTHT,IOPTPR
    802                                              ·· 16  NDEGS
  0.1087E+02 0.1497E+02 0.3474E+02 0.5180E+02 0.105… ·· 17  RHO(I),I=1,NDEGS
  0.4236E+03 0.6678E+03 0.1040E+04 0.1559E+04 0.235…     :
   :                                                   (snip)
  0.3899E+33 0.4048E+33 0.4203E+33 0.4364E+33            :
  2000.000     0.892                                 ·· 18  TEMPV(I),CORRAT(I),I=1,NTEMP
  1000.000     0.845                                     :
   666.667     0.804                                     :
   500.000     0.766                                     :
   400.000     0.728                                     :
   300.000     0.661                                     :
    697                                              ·· 22  NRATES
  0.1661E-11 0.6560E-10 0.8237E-09 0.6482E-08 0.388… ·· 23  R1(I),I=1,NRATES
  0.3285E-05 0.1183E-04 0.3974E-04 0.1259E-03 0.379…     :
   :                                                   (snip)
  0.1247E+13 0.1251E+13 0.1249E+13 0.1239E+13            :
  0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.000… ·· 24  R2(I),I=1,NRATES
  0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.000…     :
   :                                                   (snip)
  0.3238E+13 0.3259E+13 0.3279E+13 0.3283E+13            :

1.	TITLE
		Title; up to 80 characters.
2.	INC,NCHAN,INCCHK
		INC,NCHAN: as in RRKM input; INCCHK = value of INC used in RRKM (aborts if INCCHK ≠ 100).
3.	ERR1,ERR2,ERR3
		ERR1: tolerance for truncation of maximum energy considered (i.e., the value of "infinity" in the upper bound of the integrations); ERR2: tolerance for eigenvalue convergence; ERR3: tolerance for truncation of P(E,E').
4.	E0
		critical energy E₀ (or lowest critical energy if a multichannel reaction), in kcal mol⁻¹. If J-conservation option used, E0 is lowest rotational barrier.
5.	NALPHA
		no. of values of α. * if input as negative (NALPHA < 0), mas55c3 does calculations assuming the temperature dependent α = α₀(T / 1000)^β, where α₀ is read as ALPHAV(1) and β = \|NALPHA\| / 2. For this case, only one value of α is read in the next input.
6.	ALPHAV(I),I=1,NALPHA
		array of α values (cm⁻¹).
7.	IXV,JXV
		Parameters for functional form of P(E,E').
8.	NP
		number of pressures.
9.	PR(I),I=1,NP
		array of pressures, in torr.
10.	PALMT
		parameter for eigenvector calculation: all g(E) for E < E₀ × PALMT assigned their equilibrium value.
11.	JAV
		must be always 0.
12.	NTEMP
		no. of input temperatures.
13.	TEMPV(I),I=1,NTEMP
		array of input temperatures (K).
14.	SGMA,WT1,WT2,EPS
		See RRKM input.
15.	IOPTHT,IOPTPR
		IOPTHT: if IOPTHT = 0, does low-pressure limit as well as calculation at input pressures (required to obtain collision efficiency β). If IOPTHT ≠ 0, only does calculation at input pressures. IOPTPR: parameter for criterion for eigenvalue convergence. If IOPTPR = 1, convergence uses only total rate for first two channels (used always for NCHAN=1 and can be used for NCHAN > 1 if desired); if IOPTPR = 2, requires convergence in channel 1 and channel 2 separately (usual value for NCHAN > 1, but IOPTPR=1 can be used for NCHAN > 1 if rate coefficients from the various channels are very different in magnitude).
16.	NDEGS
		no. of ρ(E) values to be read in.
17.	RHO(I),I=1,NDEGS
		array of ρ(E) values.
18.	TEMPV(I),CORRAT(I),I=1,NTEMP
		TEMPV(I): temperature (repeated from input no. 13); CORRAT(I): correction factor.
22.	NRATES
		no. of microscopic rate coefficients k(E) to be input.
23.	R1(I),I=1,NRATES
		list of k(E) for channel 1.
24.	R2(I),I=1,NRATES
		if NCHAN=1: list of zeroes; if NCHAN > 1: list of k(E) for channel 2.
- Input no. 25 present only if NCHAN > 2 and looped through IN=3,NCHAN
25.	Rn(I),I=1,NRATES
		list of k(E) for channel n.

The main comprehensive output is made to the console and can be stored to a file by redirection. The calculated rate coefficients are stored in ratout.dat and ratout.csv. The file, popout.dat, containts the steady-state population.