>50 atoms in ASE gaussian calculation.
Created | |
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Tags | ASEGaussian |
ASE will fail in parsing gaussian16 output file with more than 50 atoms. It's caused by the reading of orientation. The problems could be solved by adding a IOp(2/9=2000). And the option should be like:
calc = Gaussian(label='calc/gaussian',
xc='B3LYP',
nprocshared="8",
mem='1GB',
basis='def2svp',
scf='maxcycle=100',
ioplist=["2/9=2000"])