Analytical gradient for non self-consistent meta-GGA

ajz34 / Py_xDH

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

https://py-xdh.readthedocs.io/

GNU General Public License v3.0

58 stars 14 forks source link

Open yskim123 opened 2 years ago

yskim123 commented 2 years ago

Hi,

I wonder if it is not possible to use an analytical gradient for a non-self-consistent meta-GGA.

If it is possible, could I get an example of the input file?

Thank you for your attention.

Sincerely,

Youngsam Kim