Dear Dr. Artrith

[ganesh reddy]

I am currently using aenet to analyze CH4 system. Can u tell us more about how to initialize atomic energy to particular atom in atom.fingerprint.stp.

Thanks & Regards,

K.Ganesh

[ganesh reddy]

Sorry for wrong path. how to initialize the value of atomic energy in generate.in file

[Artrith, N. (Nong)]

Hi K. Ganesh,

Please use the energy (e.g., DFT, if your CH4 database based on DFT) for one single atom of C and the energy for one single atom of H in your "generate.in" file when setting up the input file for your CH4 system data analysis using ænet.

Best,

Nong

Dr. Nongnuch Artrith | Assistant Professor | Utrecht University | Debye Institute of Nanomaterials Science | Materials Chemistry and Catalysis |  David de Wied building | Office 4.66 | Universiteitsweg 99 | Phone: +31-6-28-15-97-99 | n.ar...@uu.nl | Web: https://www.uu.nl/staff/NArtrith and  http://nartrith.atomistic.net |

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Sent: Thursday, January 19, 2023 1:45 PM
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Subject: [aenet] Dear Dr. Artrith

 

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I am currently using aenet to analyze CH4 system. Can u tell us more about how to initialize atomic energy to particular atom in atom.fingerprint.stp.

Thanks & Regards,

K.Ganesh

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