During optimization PCM (IEFPCM) solvent calculations of a molecule whose geometry was previously optimized in the gas phase, the error on total polarizations charges repeatedly came up in the output file. The calculations are being performed at the B3LYP/6-31G(d) level of theory, with the software Gaussian 16. Can someone give suggestions on how to overcome this error?
In PCM model, the error on polarization charges is only the difference between the number of electrons that are supposed to be inside the cavity and the number that there actually are.
This is just a warning, and happens when the radius of solute cavity it is not large enough to cover its charge. If the value is less then 0.50 its acceptable. If is higher, than you have to increase the radius of the cavity.
If you are using the defaults options (Radii=UFF and Surface=VDW), you should increase the Alpha value (the default is Alpha=1.11).
Hello, the structure needs to optimize as an intermediate, then it can be optimized as a transition structure. The error can be fixed in two steps, as suggested.
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