19. grad — Analytical nuclear gradients

19.1. Analytical nuclear gradients

Simple usage:

>>> from pyscf import gto, scf, grad
>>> mol = gto.M(atom='N 0 0 0; N 0 0 1', basis='ccpvdz')
>>> mf = scf.RHF(mol).run()
>>> grad.RHF(mf).kernel()