How do I optimize a molecule at the theoretical level MPWB95? Has anyone ever run a calculation on this level? It is giving error when I enter energy (‘mpwb95’) in the input.
Best regards, Leila.
mpwb95 is not pre-defined in neither LibXC nor psi4 itself.
If you really want it you can define your own functional.
see the instructions at http://psicode.org/psi4manual/master/dft.html#advanced-functional-use-and-manipulation
I think you will just need XC_GGA_X_MPW91 and XC_MGGA_C_BC95, but I am not very familiar with this functional.
And you need to use a recent psi4 version.