how to compute the partial charges of atoms ?

[thegodone]

Can you provide a dummy example to get atomic partial charges please for an AM1 simple case ?

this line Hf, Etot, Eelec, Enuc, Eiso, EnucAB, e, P, charge, notconverged in test1.py return charge but not sure how to get the atomic partial charges...

I see that you are returning the matrix of orbital / atomic charge, what it the correct operator to apply, sum, max or lower orbital ????

[guoqing-zhou]

Atomic charge can be computed from [] (

PYSEQM/seqm/MolecularDynamics.py

Line 354 in 029b298

q = q0 - self.atomic_charges(P) # unit +e, i.e. electron: -1.0

)
q0 is the effective nuclear+core electron charges, atomic_charge(P) gives the number of electrons on each atom.