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https://github.com/LCPQ/quantum_package
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FIxed GAMESS interface
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@ -93,6 +93,7 @@ def write_ezfio(res, filename):
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coord_y.append(a.coord[1] / a0)
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coord_y.append(a.coord[1] / a0)
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coord_z.append(a.coord[2] / a0)
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coord_z.append(a.coord[2] / a0)
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# ~#~#~#~#~ #
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# ~#~#~#~#~ #
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# W r i t e #
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# W r i t e #
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# ~#~#~#~#~ #
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# ~#~#~#~#~ #
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@ -126,9 +127,6 @@ def write_ezfio(res, filename):
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coefficient = []
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coefficient = []
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exponent = []
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exponent = []
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res.clean_contractions()
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res.convert_to_cartesian()
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# ~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~ #
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# P a r s i n g #
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# P a r s i n g #
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# ~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~ #
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