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55 lines
953 B
Text
55 lines
953 B
Text
##
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## Example of how to generate cube file for a range of molecular
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## orbitals using python and dplot.
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##
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title "Python molecular orbital dplot test"
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echo
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start test
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geometry "system" units angstroms nocenter noautoz noautosym
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N 0.0 0.0 -0.549
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N 0.0 0.0 0.549
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end
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set geometry "system"
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basis
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N library 6-31G*
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end
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dft
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xc pbe0
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end
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task dft energy
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python
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# plot lowest 10 orbitals, i.e, up to LUMO+2
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orbmin = 1
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orbmax = 10
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orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0
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for iorb in orbs:
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fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals
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str = '''
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dplot
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title "Molecular Orbital {orb}"
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limitxyz
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-2.0 2.0 50
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-2.0 2.0 50
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-4.0 4.0 100
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orbitals view; 1; {orb}
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spin total
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gaussian
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output {out}
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end
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'''.format(orb=iorb, out=fname)
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input_parse (str)
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dplot ()
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end
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task python
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