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by Yoghurt
12 May 2019, 09:52
Forum: Running Dalton
Topic: How to prepare the POTENTIAL.INP file
Replies: 1
Views: 960

How to prepare the POTENTIAL.INP file

Dear all, I am trying to use the model of 'Polarizable embedding calculations' in Dalton to calculate the TPA properties of a small molecule surrounded by a protein. We know that the MULTIPOLES and POLARIZABILITIES of the protein are needed in the POTENTIAL.INP input file. So how could I obtain thes...