10.29. soscf — Second order SCF solver

The soscf module implements second-order SCF solver.

10.29.1. Program reference

Co-iterative augmented hessian second order SCF solver (CIAH-SOSCF)

pyscf.soscf.newton_ah.newton(mf)[source]

Co-iterative augmented hessian (CIAH) second order SCF solver

Examples:

>>> mol = gto.M(atom='H 0 0 0; H 0 0 1.1', basis='cc-pvdz')
>>> mf = scf.RHF(mol).run(conv_tol=.5)
>>> mf = scf.newton(mf).set(conv_tol=1e-9)
>>> mf.kernel()
-1.0811707843774987
class pyscf.soscf.ciah.CIAHOptimizer[source]