Example: Bond orders¶
#!/bin/sh
AMS_JOBNAME=benzene $AMSBIN/ams << EOF
Task SinglePoint
System
Atoms
C -1.398802120000 0.000000000000 0.000000000000
C 1.398802120000 0.000000000000 0.000000000000
C -0.699401060000 -1.211398170000 0.000000000000
C -0.699401060000 1.211398170000 0.000000000000
C 0.699401060000 1.211398170000 0.000000000000
C 0.699401060000 -1.211398170000 0.000000000000
H -2.490090980000 0.000000000000 0.000000000000
H -1.245045490000 2.156482040000 0.000000000000
H 1.245045490000 2.156482040000 0.000000000000
H 2.490090980000 0.000000000000 0.000000000000
H 1.245045490000 -2.156482040000 0.000000000000
H -1.245045490000 -2.156482040000 0.000000000000
End
End
Properties
BondOrders true
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
EndEngine
EOF
AMS_JOBNAME=carotene $AMSBIN/ams << EOF
Task SinglePoint
System
Atoms
C -1.67096000 1.41980000 -1.15887000
C -0.38686000 2.25210000 -1.41391000
C -1.74087000 0.49471000 -0.15347000
C -2.78739000 1.72912000 -2.05465000
C 0.64868000 2.05301000 -0.28395000
C 0.23104000 1.84552000 -2.77135000
C -0.70560000 3.76543000 -1.46182000
C -0.54745000 0.11313000 0.69574000
C -3.00351000 -0.21803000 0.26657000
C -3.76926000 0.89738000 -2.51350000
C 0.78914000 0.59489000 0.13981000
C -4.86625000 1.29159000 -3.36539000
C -5.83916000 0.35729000 -3.66241000
C -4.93554000 2.71910000 -3.84917000
C -7.05227000 0.56749000 -4.37867000
C -8.05019000 -0.37384000 -4.49171000
C -9.34557000 -0.15733000 -5.06205000
C -10.30909000 -1.14399000 -4.91514000
C -9.64286000 1.17054000 -5.71730000
C -11.69180000 -1.05048000 -5.21459000
C -12.61955000 -2.01468000 -4.87148000
C -14.02165000 -1.83518000 -4.98190000
C -15.01934000 -2.67078000 -4.50243000
C -16.37196000 -2.20132000 -4.51598000
C -14.71829000 -4.01459000 -3.88235000
C -17.44392000 -2.81539000 -3.90884000
C -18.74098000 -2.23505000 -3.81068000
C -19.81891000 -2.70482000 -3.08600000
C -21.01079000 -1.89278000 -3.01886000
C -19.77834000 -4.00300000 -2.31809000
C -22.11699000 -2.17469000 -2.26831000
C -23.34229000 -1.38813000 -2.11260000
C -24.62364000 -2.22792000 -1.86832000
C -23.37421000 -0.02091000 -2.14864000
C -25.81771000 -1.33236000 -1.46707000
C -24.97031000 -3.02505000 -3.14664000
C -24.41619000 -3.23491000 -0.71197000
C -24.66206000 0.77221000 -2.09033000
C -22.15090000 0.86196000 -2.20093000
C -25.91751000 -0.06612000 -2.31089000
H -2.80910000 2.75370000 -2.43250000
H 1.61418000 2.46808000 -0.61595000
H 0.33480000 2.64516000 0.59383000
H -0.50118000 1.95999000 -3.58430000
H 1.10267000 2.47962000 -3.00160000
H 0.55846000 0.79551000 -2.76878000
H -1.27083000 4.08204000 -0.57268000
H 0.23706000 4.33391000 -1.48690000
H -1.27659000 4.05053000 -2.35573000
H -0.69913000 0.51646000 1.71643000
H -0.54631000 -0.98424000 0.82135000
H -3.05490000 -1.23815000 -0.15105000
H -3.01240000 -0.33500000 1.36235000
H -3.91214000 0.31400000 -0.03789000
H -3.75416000 -0.15646000 -2.22797000
H 1.07957000 -0.02480000 -0.72369000
H 1.58320000 0.48035000 0.89321000
H -5.69282000 -0.64720000 -3.25046000
H -4.00625000 2.99962000 -4.36844000
H -5.76674000 2.88684000 -4.54145000
H -5.05424000 3.41602000 -3.00441000
H -7.22923000 1.55534000 -4.80743000
H -7.87841000 -1.35648000 -4.03966000
H -9.98472000 -2.07170000 -4.43134000
H -8.86494000 1.42343000 -6.45273000
H -10.60514000 1.16993000 -6.23979000
H -9.66280000 1.98327000 -4.97344000
H -12.06891000 -0.12920000 -5.66646000
H -12.24343000 -2.93190000 -4.41065000
H -14.35090000 -0.88585000 -5.41809000
H -16.54169000 -1.22776000 -4.98799000
H -15.37918000 -4.79019000 -4.29660000
H -13.68496000 -4.33124000 -4.05827000
H -14.88466000 -3.99412000 -2.79324000
H -17.27327000 -3.77423000 -3.41639000
H -18.87740000 -1.27545000 -4.32124000
H -20.99304000 -0.98523000 -3.62576000
H -19.85755000 -3.82238000 -1.23433000
H -20.62535000 -4.64779000 -2.59868000
H -18.85754000 -4.56711000 -2.49752000
H -22.10976000 -3.13142000 -1.74142000
H -26.74148000 -1.93003000 -1.53138000
H -25.70276000 -1.04055000 -0.40816000
H -24.12173000 -3.65146000 -3.45913000
H -25.83556000 -3.68339000 -2.96560000
H -25.21348000 -2.35763000 -3.98638000
H -24.03490000 -2.73308000 0.18974000
H -25.38111000 -3.70177000 -0.46026000
H -23.72534000 -4.04703000 -0.97564000
H -24.71649000 1.28228000 -1.10831000
H -24.60164000 1.58888000 -2.83152000
H -21.95198000 1.22417000 -3.22414000
H -22.31941000 1.76042000 -1.58543000
H -21.24680000 0.35543000 -1.84399000
H -26.00957000 -0.32720000 -3.37736000
H -26.81690000 0.51083000 -2.04725000
End
End
Properties
BondOrders true
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
EndEngine
EOF
for spin in no yes
do
AMS_JOBNAME=N2.spin=$spin $AMSBIN/ams << EOF
Task SinglePoint
System
Atoms
N 0.0 0.0 0.0
N 0.0 0.0 1.098
End
End
Properties
BondOrders true
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC Unrestricted=$spin
EndEngine
EOF
done
AMS_JOBNAME=O2 $AMSBIN/ams << EOF
Task SinglePoint
System
Atoms
O 0.0 0.0 0.0
O 0.0 0.0 1.208
End
End
Properties
BondOrders true
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC Unrestricted=yes
EndEngine
EOF