1. 输入文件示例
# mess
TemperatureList[K] 100. 200.
PressureList[bar] 1.e-1 1.
EnergyStepOverTemperature 0.5 #Ratio of discretization energy step to T
ExcessEnergyOverTemperature 30
ModelEnergyLimit[kcal/mol] 400
WellCutoff 10
ChemicalEigenvalueMax 0.2
ChemicalEigenvalueMin 1.e-6 #only for direct diagonalization method
CalculationMethod direct
EigenvalueOutput eigenvalue.out
MicroRateOutput ke.out
MicroEnerMin[kcal/mol] 0.
MicroEnerMax[kcal/mol] 20.
MicroEnerStep[kcal/mol] 0.1
Model
EnergyRelaxation
Exponential
Factor[1/cm] 100
Power 0.85
ExponentCutoff 15
End
CollisionFrequency ! these need to be fixed before examining P dependence
LennardJones
Epsilons[1/cm] 200. 200. !
Sigmas[angstrom] 4.0 4.
Masses[amu] 45 28
End
Well W1 # NH2CHO
Species
RRHO
Geometry[angstrom] 6
N -0.938656 -0.561431 0.000000
C 0.000000 0.418760 0.000000
O 1.197671 0.232440 0.000000
H -1.916868 -0.344663 0.000000
H -0.645208 -1.522329 0.000000
H -0.448702 1.424929 0.000000
Core RigidRotor
SymmetryFactor 1.
End
Frequencies[1/cm] 12
153.5810 567.1908 646.6104
1052.0833 1056.3693 1276.8560
1427.9498 1623.4475 1797.7954
2975.6708 3608.2397 3752.2442
InfraredIntensities[km/mol] 12
204.8490 10.8981 14.6691
1.9463 4.6328 103.0483
6.1839 55.8200 367.3874
99.9335 38.2206 43.7388
ZeroEnergy[kcal/mol] -99.08
ElectronicLevels[1/cm] 1
0 1
End
End
Bimolecular P1 # NH2
Fragment NH2
RRHO
Geometry[angstrom] 3
N 0.000000 0.000000 0.142092
H 0.000000 0.800338 -0.497322
H 0.000000 -0.800338 -0.497322
Core RigidRotor
SymmetryFactor 2
End
Frequencies[1/cm] 3
1554.0331 3390.0596 3483.9105
ZeroEnergy[1/cm] 0
ElectronicLevels[1/cm] 1
0 2
End
Fragment HCO
RRHO
Geometry[angstrom] 3
C 0.061650 0.586366 0.000000
O 0.061650 -0.591988 0.000000
H -0.863104 1.217706 0.000000
Core RigidRotor
SymmetryFactor 1
End
Frequencies[1/cm] 3
1120.4973 1894.7450 2691.0020
ZeroEnergy[1/cm] 0
ElectronicLevels[1/cm] 1
0 2
End
GroundEnergy[kcal/mol] 0.0
End
Barrier B1 W1 P1 # NH2 + HCO = NH2CHO
RRHO
Stoichiometry N1C1O1H3
Core Rotd
File ne_hco_nh2.dat
SymmetryFactor 2.
End
! FragmentGeometry[angstrom] 3
! N 0.0000000000 0.0000000000 -0.0805286172
! H 0.0000000000 0.8006452455 0.5595274433
! H 0.0000000000 -0.8006452455 0.5595274433
! FragmentGeometry[angstrom] 3
! C 0.061650 0.586366 0.000000
! O 0.061650 -0.591988 0.000000
! H -0.863104 1.217706 0.000000
! SymmetryFactor 2
! PotentialPrefactor[au] 1.0
! PotentialPowerExponent 6
! End
Frequencies[1/cm] 6
1120.4973 1894.7450 2691.0020
1554.0331 3390.0596 3483.9105
ZeroEnergy[kcal/mol] 0.
ElectronicLevels[1/cm] 1
0 1
End
End
# messabs
TemperatureList[K] 200. 250. 300 400. 500. 600. 700. 800. 900. 1000. 1100. 1200. 1300. 1400. 1500. 1625. 1750. 1875. 2000. 2125. 2250. 2375. 2500. 2625. 2750. 2875. 3000.
Bimolecular P1 # H2O2 + H
Fragment H2O2
RRHO
Geometry[angstrom] 4
O 0.000000 0.725120 -0.058075
O 0.000000 -0.725120 -0.058075
H 0.791033 0.896131 0.464604
H -0.791033 -0.896131 0.464604
Core RigidRotor
SymmetryFactor 1
End
Frequencies[1/cm] 6
381 935 1328 1439 3792 3793
ZeroEnergy[1/cm] 0
ElectronicLevels[1/cm] 1
0 1
End
Fragment H
Atom
Mass[amu] 1
ElectronicLevels[1/cm] 1
0 2
End
GroundEnergy[kcal/mol] 0.0
End
Bimolecular P2 # HO2 + H2
Dummy
Barrier B3 P1 P2 # H2O2 + H = HO2 + H2
RRHO
Geometry[angstrom] 5
O -0.513851 -0.401099 0.017057
O 0.765417 0.160831 -0.119399
H -1.224757 0.468201 -0.012716
H 1.062895 0.216411 0.797787
H -1.850665 1.237528 0.033664
Core RigidRotor
SymmetryFactor 0.5
End
! Rotor Hindered
! Group 8
! Axis 2 3
! Symmetry 1
! Potential[kcal/mol] 12
! 0.147 0.058 0.011 0.427 1.854 3.179 3.612 3.179 1.854 0.427 0.011 0.058
! End
Frequencies[1/cm] 8
405.3861 447.9287
710.7747 1002.8370 1298.7752
1409.1076 1521.1976 3748.5863
ZeroEnergy[kcal/mol] 7.62
ElectronicLevels[1/cm] 1
0 2
Tunneling Eckart
ImaginaryFrequency[1/cm] 1904.
WellDepth[kcal/mol] 7.62
WellDepth[kcal/mol] 24.97
End
End
# messpf
AtomDistanceMin[angstrom] 0.6
Temperature(step[K],size) 100. 30
RelativeTemperatureIncrement 0.001
Species CH4O
RRHO
Geometry[angstrom] 6 !opt/b3lyp/sto-3g/gaussian,anharm/b3lyp/sto-3g/gaussian
C 0.680654 -0.015532 -0.000006
O -0.779898 0.129141 -0.000007
H 1.066251 -0.547297 -0.898510
H 1.066279 -0.545186 0.899732
H 1.103107 1.007039 -0.001174
H -1.080377 -0.854488 0.000049
ZeroEnergy[kcal/mol] 0.0541154304 ! opt/b3lyp/sto-3g/gaussian,anharm/b3lyp/sto-3g/gaussian
ElectronicLevels[1/cm] 1
0 1
Core RigidRotor
ZeroPointEnergy[1/cm] 0
InterpolationEnergyMax[kcal/mol] 500
SymmetryFactor 1.0
Frequencies[1/cm] 12 !opt/b3lyp/sto-3g/gaussian,anharm/b3lyp/sto-3g/gaussian
368.458 1071.677 1138.081 1159.871 1564.667 1579.596 1633.319 1649.154 3058.804 3226.604 3316.208 3558.849
Anharmonicities[1/cm]
-62.9072
-2.03734 -34.4675
1.39902 -17.6249 -28.3256
0.7718 -33.8369 -79.702 -17.313
-0.748583 -2.57928 -21.1792 -35.1691 0.702364
-0.952425 -7.11594 -10.0388 -24.2465 2.67627 -1.89487
-3.04066 -4.87287 -1.78482 -16.8001 -0.411539 -3.10302 0.101206
-9.85978 -0.695195 0.895715 -1.95792 0.824343 -2.95849 -6.90436 -7.40107
-1.1995 -1.93899 -1.08244 -3.75987 -7.2382 -3.31267 -5.00245 -1.97274 -1.5162
-3.05404 1.43407 -1.44337 -0.863932 -1.31568 -1.48077 -4.71446 -4.53174 -2.94028 -2.81027
-2.17322 -4.83019 0.412927 0.756437 -3.67961 -2.38344 -4.51105 -8.54266 -1.8887 -2.90602 -0.395046
9.37671 -7.82372 8.11609 3.77747 -3.72385 2.93255 0.883791 -2.91287 -0.608924 4.57943 11.8615 -21.7253
RotationalConstants[1/cm] 120.49022 23.49850 22.51910
RovibrationalCouplings[1/cm]
-0.02405 -0.00009 -0.00115
-0.03742 -0.00031 -0.00120
-0.03219 -0.00120 -0.00039
-0.02666 -0.00088 -0.00055
-0.23079 -0.00113 -0.01101
0.27936 -0.01627 -0.00105
-0.00371 0.01300 0.00895
-0.01164 0.00166 0.00270
-0.07826 -0.00337 0.00022
0.07359 0.00225 -0.00166
0.02197 -0.00041 0.00168
0.08700 0.00377 0.00034
RotationalDistortion[1/cm]
aaaa -0.1398913120e-03
bbaa -0.1977890701e-04
bbbb -0.5481665981e-05
ccaa -0.1914054656e-04
ccbb -0.5820757684e-05
cccc -0.4733665640e-05
End
End
End
# messsym
Angstrom
Tolerance 0.07
Geometry 14
C 0.00000 0.00000 0.00000
C 0.00000 0.00000 1.38302
C 1.36561 0.00000 1.83605
C 2.21556 0.01560 0.77715
C 1.41720 0.06547 -0.48260
C 1.04298 1.45705 -0.89056
O 0.53915 1.71814 -2.12338
H 1.73391 -0.56524 -1.31651
H -0.85113 -0.05783 -0.66163
H -0.87376 0.04745 2.01580
H 1.66665 0.00878 2.87553
H 3.29509 0.03177 0.80631
H 1.06880 2.28944 -0.20514
H 0.87706 1.07921 -2.75909以上为MESS官方提供的不同类型的输入文件示例，附上MESS使用说明书供学习。
http://192.168.33.4:88/wp-content/uploads/2024/12/manual_4_23_16.pdf
