For SCF PES scans i could use this
python
geometry =
geometry noprint; symmetry d2h
C 0 0 %f; H 0 0.916 1.224
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
How to do the same for a mcscf calculation, i.e. specify the active space and other stuff? I couldn't find any proper documentation related to getting a PES in NWChem using MCSCF (Multireference scf)
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