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Add 'live' ORCA test for MO coefficients with missing whitespace between values #65

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bskinn opened this issue Oct 28, 2018 · 0 comments
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@bskinn
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bskinn commented Oct 28, 2018

From an ORCA forum post (login required):

------------------
MOLECULAR ORBITALS
------------------
(...)
 13C   2dxy      -0.021366  0.005705  0.011042  0.007804  0.006027 -0.007826
 13C   6s       -233.121201-49.113977 92.182871225.472592-144.464028 29.487827
 13C   4pz      -69.092101 11.222140 21.050767 29.097386-22.397806 17.939155
(...)
 15C   2dx2y2    -0.099846  0.061105 -0.047946  0.237900 -0.007070 -0.216419
 15C   2dxy       0.271950 -0.108993  0.157993 -0.083620 -0.100787  0.089246
 15C   6s        54.374788132.886270-14.864527 14.555988 66.644363-35.716083
 15C   4pz        3.319172-35.587080-46.429772-18.136952 -5.616492 64.935025
 15C   4px       16.070169 38.407902 20.463994 10.180931 19.752799-34.345984
(...)
 17C   2dxy       0.009477  0.001890 -0.001509 -0.002483 -0.005674  0.011353
 17C   6s       -111.755842-12.678807-17.072968  9.959508 99.292696-28.873752
 17C   4pz       24.985500 13.860866  8.898535  3.619561  1.288352 -2.874780
 17C   4px       -1.121219  7.542552  5.004858  3.946401 22.019074 -7.042058
 17C   4py        7.999967  8.284609  5.684538  3.319315  9.953301 -3.972240
(...)

This data can likely only be properly parsed by adding specification of a fixed number of digits past the decimal, per #66.

@bskinn bskinn added this to the Later milestone Oct 28, 2018
@bskinn bskinn modified the milestones: Later, v0.3 Oct 28, 2019
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