Error while trying to get transition state

[Leticia-maria]

Hello, I got this error:

    gradi = np.dot(self[-1].grad[i], vec)  # |∇E_i·r| bond midpoint
TypeError: 'NoneType' object is not subscriptable
bash: syntax error near unexpected token `most'

while running this:

    kwds = ade.Config.ORCA.keywords
    kwds.sp = ['SP', 'PBE0', 'def2-SVP']
    kwds.opt = ['Opt', 'XTB2']
    kwds.low_opt = ['Opt', 'XTB2']
    kwds.hess = ['NumFreq', 'XTB2']
    kwds.grad = ['EnGrad', 'XTB2']
    kwds.opt_ts = ['OptTS', 'NumFreq', 'XTB2']
    kwds.optts_block = ('%geom\n'
                    'NumHess true\n'
                    'Calc_Hess true\n'
                    'Recalc_Hess 30\n'
                    'Trust -0.1\n'
                    'MaxIter 150\n'
                    'end')

    rxn = ade.Reaction(
            alcohol,
            cpa,
            intermediate,
            proton
    )

    rxn.locate_transition_state()

the reaction is:

    "O=P1(OC2=C(C=C3C=CC=CC3=C2C4=C5C=CC=CC5=CC(C6=CC=CC=C6)=C4O1)C7=CC=CC=C7)[O-]".
    "C=C(C(CCC1=C)O)CCC2C1CC2(C)C">>
    "C=C(CCC1C2CC1(C)C)C([O-])CCC2=C".
    "O=P1(O)OC2=C(C3=CC=CC=C3)C=C4C=CC=CC4=C2C5=C6C=CC=CC6=CC(C7=CC=CC=C7)=C5O1"

[t-young31]

Hi – it looks like either XTB has failed to calculate a gradient or autodE has failed to parse the output. I've not tried it out but I'd have a look in the XTB output file (and .grad file) to see if anything looks odd 😄

[t-young31]

hope you figured it out! feel free to reopen if not