SCCS with DFTB

Matteo Signorile

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Nov 10, 2021, 4:07:39 AM11/10/21

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Hi,

I was attempting to use SCCS (parameters from https://doi.org/10.1063/1.3676407) implicit solvation in my periodic DFTB calculation (the structural model is a zeolite, i.e. a nanoporous silicate).

Everything seems to work fine, apart the solvation energy is systematically 0.

I have tried also on non periodic system (single water molecule in a box) and the result is the same.

I attach the input I'm using, is there something wrong I'm not able to spot?

Thanks in advance fro your help

Matteo

sccs.inp

Krack Matthias (PSI)

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Nov 10, 2021, 7:44:48 AM11/10/21

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Hi Matteo

The SCCS model is not implemented with/for the DFTB method.

Matthias

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Matteo Signorile

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Nov 10, 2021, 9:37:58 AM11/10/21

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Hi Matthias,

thanks for clarifying.

Best regards

Matteo

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