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jhrmnn / pyberny

Molecular structure optimizer
Mozilla Public License 2.0
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Crash for small molecule #7

Closed sunqm closed 6 years ago

sunqm commented 6 years ago

berny solver crashes for the small molecule.

from pyscf.geomopt import berny_solver
from pyscf import gto, scf
mol = gto.M(atom='''
    O  0.   0.       0.
    H  0.   -0.757   0.587
    H  0.   0.757    0.587
            ''')
mf = scf.RHF(mol)
berny_solver.optimize(mf)

The optimization program works fine when the system has more than 3 atoms.