bq
#
# Format is charge, x, y, z
#
12.0 4.15537166111718 0.000000000000000 4.15537166111718
12.0 4.15537166111718 0.000000000000000 -4.15537166111718
---
-2.0 0.0000 -4.1554 -8.3107
-2.0 0.0000 -8.3107 -4.1554
-2.0 -4.1554 -4.1554 -4.1554
---
2.0 0.0000 -12.4661 -4.1554
2.0 0.0000 -8.3107 -8.3107
2.0 0.0000 -4.1554 -12.4661
---
end
Alternatively
bq
load mypointcharges
end
Where the file mypointcharges would contain the data in the format:
bq 4.15537166111718 0.000000000000000 4.15537166111718 12.0
bq 4.15537166111718 0.000000000000000 -4.15537166111718 12.0
---
bq 0.0000 -4.1554 -8.3107 -2.0
bq 0.0000 -8.3107 -4.1554 -2.0
bq -4.1554 -4.1554 -4.1554 -2.0
---
bq 0.0000 -12.4661 -4.1554 2.0
bq 0.0000 -8.3107 -8.3107 2.0
bq 0.0000 -4.1554 -12.4661 2.0
Bert
Quote:Dkanan May 2nd 5:08 pmtitle ...
basis
...
end
ecp
...
end
geometry units au noprint nocenter noautoz
symmetry c1
MN -0.01869177127493 0.05584790221506 0.01137447398337
MN 4.21053283168732 -4.17314571018542 0.01259498044196
ZN -0.09169633313320 -4.24242516527811 4.34406587841085
O 4.22509157777151 0.07377900945757 -0.00271240780482
O 4.20549799920798 -4.14166987295850 4.09323659827758
O 4.14758569437111 -4.14485678377820 -4.10730881872117
O 4.14609207242937 -8.35061709405547 -0.00476631375466
O 8.22429072544983 -4.15424255293304 -0.00231644199101
O 0.11594570794496 -4.03277212381728 -0.10750395197484
O 0.01354320809358 0.04793100913462 4.10336236287029
O 0.01107934092478 -0.00813494960166 -4.11659637484793
O -0.00016426395916 4.06516399059956 -0.00222626880216
O -4.19232034774105 -0.00791041235965 -0.00495728171523
O -4.11438964949746 -4.14775332336534 4.11744406510852
O 0.00683478930291 -8.26784355968200 4.11777137528741
O 0.01203425697808 -4.14404817012199 8.26884406802041
bqa 4.15537166111718 0.000000000000000 4.15537166111718 Charge 12.0
bqa 4.15537166111718 0.000000000000000 -4.15537166111718 Charge 12.0
---
bq1 0.0000 -4.1554 -8.3107 Charge -2.0
bq1 0.0000 -8.3107 -4.1554 Charge -2.0
bq1 -4.1554 -4.1554 -4.1554 Charge -2.0
---
bq2 0.0000 -12.4661 -4.1554 Charge 2.0
bq2 0.0000 -8.3107 -8.3107 Charge 2.0
bq2 0.0000 -4.1554 -12.4661 Charge 2.0
---
end
charge -1
scf
uhf
nopen 9
...
direct
maxiter 500
end
task scf |