Calculate atomic charges with psikit #RDKit #psi4

Recently I implemented new function in psikit for atomic charge calculation. Now user can get mulliken charges, RESP charges and Lowdin charges very easily. There is quick example below. At first import libraries. I used methanol and imidazole for demo. And psikit can generate 3D structure from SMILES and optimize the conformer with RDKit. ThenContinue reading “Calculate atomic charges with psikit #RDKit #psi4”