#!/bin/sh
AMS_JOBNAME=triplet $AMSBIN/ams << eor
Task GeometryOptimization
GeometryOptimization
MaxIterations 100
Convergence Gradients=1.0e-4
End
System
Atoms
C 0.64000000 0.74000000 0.00000000
C -0.64000000 0.74000000 0.00000000
C -0.64000000 -0.74000000 0.00000000
C 0.64000000 -0.74000000 0.00000000
H 1.50000000 1.50000000 0.00000000
H -1.50000000 1.50000000 0.00000000
H -1.50000000 -1.50000000 0.00000000
H 1.50000000 -1.50000000 0.00000000
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC
DIIS MixingFactor=0.1
Unrestricted Yes
End
Occupation
Strategy fermi
temperature 10
End
UnpairedElectrons 2
EndEngine
eor
AMS_JOBNAME=singlet $AMSBIN/ams << eor
Task GeometryOptimization
GeometryOptimization
MaxIterations 100
Convergence Gradients=1.0e-4
End
System
Atoms
C 0.64000000 0.74000000 0.00000000
C -0.64000000 0.74000000 0.00000000
C -0.64000000 -0.74000000 0.00000000
C 0.64000000 -0.74000000 0.00000000
H 1.50000000 1.50000000 0.00000000
H -1.50000000 1.50000000 0.00000000
H -1.50000000 -1.50000000 0.00000000
H 1.50000000 -1.50000000 0.00000000
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC
DIIS MixingFactor=0.1
Unrestricted Yes
End
Occupation
Strategy fermi
temperature 10
End
UnpairedElectrons 0
EndEngine
eor