We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
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.
The text was updated successfully, but these errors were encountered:
No branches or pull requests
From an ORCA forum post (login required):
This data can likely only be properly parsed by adding specification of a fixed number of digits past the decimal, per #66.
The text was updated successfully, but these errors were encountered: