Examples

Examples#

Example 1. HCN \(\rightarrow\) HNC isomerization#

@DATAFILETYPE = old
@PARM = All
@VIBRATION = on
@DIRCURV = on
@AVAM = off
@CURVCPL = off
@CORIOLIS = off
@ENERGY = on
@ADIABFC = off

@DATAFILEPATH = "./examples/hcn/IRC.browse"

TITLE
 HCN Reaction test job
 Frequency calculation from -3.09985216909 to 3.97984648135
END TITLE

PARAMETER
std 2 3 : bond-NH
std 1 3 : bond-CH
END PARAMETER

DMO
Sthresh = 0.990
Slowest = 0.890
Np = 30
NMax = 200
Cut = 1
CutA = -3.09985216909
CutB = 3.97984648135
END DMO

Example 2. CH\(_3\) + H\(_2\) \(\rightarrow\) CH\(_4\) + H#

The whole calculation may take up to 15 minutes.

@DATAFILETYPE = old
@PARM = All
@VIBRATION = on
@DIRCURV = on
@AVAM = off
@CURVCPL = off
@CORIOLIS = off
@ENERGY = on
@ADIABFC = off

@DATAFILEPATH = "./examples/ch3h2/IRC.forward.2"

TITLE
 CH3+H2 Reaction test job
END TITLE

PARAMETER
std 2 3 : bond-NH
std 1 3 : bond-CH
END PARAMETER

DMO
Sthresh = 0.990
Slowest = 0.890
Np = 30
NMax = 200
Cut = 0
END DMO

Example 3. Gold catalysis Step-1#

For this reaction complex, we do three URVA analysis runs. In the first run, basic information including energy, internal coordinates are calculated. In the second run, scalar curvature is corrected in its TS region and spikes are also removed. In the last run, vibrational frequencies are calculated for three segments of the reaction path due to several local difficulties around TS point.

First run#

@DATAFILETYPE = old
@PARM = GeomOnly
@VIBRATION = off
@DIRCURV = off
@AVAM = off
@CURVCPL = off
@CORIOLIS = off
@ENERGY = on
%%@ADIABFC = off

@DATAFILEPATH = "./examples/gold/IRC.browse"
@BASEPATH = "/path/to/urva/folder"


TITLE
 Gold catalysis step 1 test job - first run
END TITLE

PARAMETER
std 1 16 : bond-C1C16
std 5 16 : bond-O5C16
std 1 10 : bond-C1C10
std 2 5 :  bond-C2O5
std 2 4 :  bond-C2O4
END PARAMETER

Second run#

@DATAFILETYPE = old
@PARM = All
@VIBRATION = off
@DIRCURV = on
@AVAM = off
@CURVCPL = off
@CORIOLIS = off
@ENERGY = off
@ADIABFC = off

@DATAFILEPATH = "./examples/gold/IRC.browse"

TITLE
 Gold catalysis step 1 test job - second run
END TITLE

PARAMETER
std 1 16 : bond-C1C16
std 5 16 : bond-O5C16
std 1 10 : bond-C1C10
std 2 5 :  bond-C2O5
std 2 4 :  bond-C2O4
END PARAMETER

CURVCOR
Ln = 25
Rn = 25
END CURVCOR

AUTOSMTH
StepSize = 0.03
Ln = 3
Rn = 3
d2ythresh = 2.4
END AUTOSMTH

RMSPK
CutHigh = 20.0
Percentage = 0.85
GradRatio = 1.2
END RMSPK

Third run#

This run may take up to 25 minutes.

@DATAFILETYPE = old
@PARM = No
@VIBRATION = on
@DIRCURV = off
@AVAM = off
@CURVCPL = off
@CORIOLIS = off
@ENERGY = off
@ADIABFC = off

@DATAFILEPATH = "./examples/gold/IRC.browse"

TITLE
 Gold catalysis step 1 test job - third run
END TITLE

DMO
Sthresh = 0.980
Slowest = 0.880
Np = 5
NMax = 80
Cut = 0
END DMO
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