The current version of NWChem 6.3 with Python 2.7.3 generates a SyntaxError on many of the Python example files on page http://nwchemgit.github.io/index.php/Release62:Python. This appears to be due to string handling in variable definitions.
An emendation which works on my machine for the basis set exponent scan is:
python
geometry = ("geometry noprint; symmetry d2h\n"
" C 0 0 %f; H 0 0.916 1.224\n"
"end")
x = 0.6
while (x < 0.721):
input_parse(geometry % x)
energy = task_energy('scf')
print ' x = %5.2f energy = %10.6f' % (x, energy)
x = x + 0.01
end
basis; C library 6-31g*; H library 6-31g*; end
print none
task python
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