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
ORCA can optionally calculate quadrupole moment by using
%elprop Quadrupole True end
but the current parser only goes up to dipole moment. Here is an example of the output file
... ------------------------ QUADRUPOLE MOMENT (A.U.) ------------------------ XX YY ZZ XY XZ YZ NUC 65.32839 45.76272 54.58644 49.61822 55.89575 46.58409 EL -74.14453 -52.76233 -63.19612 -48.31791 -54.84505 -44.28076 TOT -8.81613 -6.99961 -8.60968 1.30030 1.05070 2.30333 (a.u.) -11.85800 -9.41472 -11.58031 1.74895 1.41323 3.09805 (Buckingham) diagonalized tensor: -10.25704 -9.47866 -4.68971 (a.u.) -13.79608 -12.74913 -6.30782 (Buckingham) -8.53520 -5.39436 13.92956 (traceless form in Buckingham) -0.11853 0.91941 -0.37501 -0.54130 -0.37644 -0.75185 0.83243 -0.11387 -0.54230 Isotropic quadrupole : -8.14181 ...
Also related to #1358
The text was updated successfully, but these errors were encountered:
No branches or pull requests
ORCA can optionally calculate quadrupole moment by using
but the current parser only goes up to dipole moment. Here is an example of the output file
Also related to #1358
The text was updated successfully, but these errors were encountered: