Question

[Nick-Mul]

Hello,
I am a bit of a QM newbie I was wondering if it was possible to get calculate automatic charges using fermi ?The application was specifically to calculate pKa of some acids e.g. "Using Atomic Charges to Describe the pKa of Carboxylic Acids". Initial was planning to use xtb but I am always looking for a good excuse to improve by julia code.

[gustavojra]

Hi @Nick-Mul,

I have not implemented any time of atomic charges on Fermi. But if you want to compute them yourself, using say Hartree-Fock, you should be able to retrieve the atomic orbitals from the wavefunction object and build the necessary density matrix!

Note that the exact values will depend on both the level of theory and type of partial charges method you decide to use!