Hi,
I have been trying to run the example below but get a “Syntax Error”.
When I comment out the line “optking dynamic_level 1” everything works fine.
Is this expected?
Thanks,
Alberto
optMethod = 'b3lyp-d3' optBasis = '6-31g*' molecule nh3_pcm { 0 1 N -0.014400 0.010500 -0.039000 H 1.002900 -0.005000 0.017000 H -0.325700 0.660100 0.681700 H -0.326400 -0.912100 0.260400 no_com no_reorient symmetry c1 } memory 2 Gb set { basis $optBasis opt_coordinates cartesian # commenting out the following line prevents SyntaxError optking dynamic_level 1 scf_type pk pcm true pcm_scf_type total } pcm = { Units = Angstrom Medium { SolverType = IEFPCM Solvent = Water } Cavity { RadiiSet = UFF Type = GePol Scaling = False Area = 0.3 Mode = Implicit } } optE, optWfn = optimize(optMethod, return_wfn=True)