Morgan
The directory
$NWCHEM_TOP/contrib/python
contains the following python script that you could use
pes_scan.py
Here is an example of input file
start kh2o
geometry autosym
K 0 3 0
O 0.0 0.0 -0.02
H -0.74 0.0 -0.76
H 0.74 0.0 -0.76
end
charge 1
basis
* library sto-3g
end
python
from pes_scan import *
geom = '''
geometry noprint adjust
zcoord
bond 1 2 %f ko_dist constant
end
end
'''
results = pes_scan(geom, \
[2.0],
[4.0],
2, 'scf', task_energy)
end
task python
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