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51 lines
935 B
Text
51 lines
935 B
Text
start iso
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mp2; freeze atomic; end
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print none
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python
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from __future__ import print_function
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energies = {}
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c2h4 = '''
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geometry noprint
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symmetry d2h
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C 0 0 0.672
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H 0 0.935 1.238
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end
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'''
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ch4 = '''
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geometry noprint
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symmetry td
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C 0 0 0
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H 0.634 0.634 0.634
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end
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'''
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h2 = '''
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geometry noprint
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H 0 0 0.378
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H 0 0 -0.378
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end
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'''
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def energy(basis, geometry):
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input_parse('''
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basis spherical noprint
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c library %s ; h library %s
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end
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''' % (basis, basis))
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input_parse(geometry)
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return task_energy('mp2')
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for basis in ('sto-3g', '6-31g', '6-31g*', 'cc-pvdz', 'cc-pvtz'):
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energies[basis] = 2*energy(basis, ch4) - \
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2*energy(basis, h2) - \
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energy(basis, c2h4)
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if (ga_nodeid() == 0): print(basis, ' %8.6f' % energies[basis])
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end
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task python
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