Dear AMBER developers and users,
I've computed the ESP charges for an endohedral metallofullerene ( GdC82) using Gaussian09 and the following input line:
PBEPBE/gen pseudo=read pop=(MK,readradii) iop(6/33=2) iop(6/42=6)
SCF=Tight
I've used the 6-31G* basis set for the carbon atoms and the effective core potential CEP-121G for the gadolinium atom. While the calculation has been successful, when I've tried to derive RESP charges using Antechamber with the following command:
antechamber -fi gout -fo prepi -i name.log -o name.prepi -c resp
I've received the error message:
Info: the number of the path atoms exceeds MAXPATHATOMNUM(xxx) for atom [0], extend the size and reallocate the memory automatically.
The message then continued to reappear no-stop, with the xxx number always growing and the atom number always 0. Does anyone know the reason for this behavior? Could it be that the structure of the carbon cage confuses the program because it doesn't have "a start and an end"?
Thank you in advance for your precious time.
Fabio Bologna, University of Bologna, Italy.
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Received on Tue Sep 13 2016 - 06:30:03 PDT
