OPBE and BMK

[diegoquimico01]

I would like to know if the functional BMK and OPBE are implemented in the program, could someone help me please?

[Edoardo Aprà]

OPBE calculations an be performed with  the following input combination in the dft input field

dft

 xc optx cpbe96

end

Instead, BMK calculation can only be performed using the recently implemented interface to the  libxc library

dft

 xc GGA_C_BMK  HYB_MGGA_X_BMK

end

While OPBE calculations can be performed with released versions of NWChem, the libxc interface required BMK is only available in the github repository of NWChem (after setting the environment variable USE_LIBXC).

[diegoquimico01]

Thank you very much for the help.