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24 lines
502 B
Text
24 lines
502 B
Text
start scanexp
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# Scan the d exponent on oxygen through a range
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geometry units au noprint
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O 0 0 0
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H 0 1.430 -1.107
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H 0 -1.430 -1.107
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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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from nwgeom import *
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basis = 'basis noprint; H library 3-21g; O library 3-21g; O d; %f 1.0; end'
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results = scan_input(basis, [0.5], [0.6], 20, 'scf', task_energy)
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for (p,e) in results:
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print(' Exponent = %7.4f Energy = %10.6f ' % (p[0], e))
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end
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task python
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