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WFX by Firefly with the support of ECP

Wenli Zou
qcband@gmail.com


Dear Firefly users,

The latest version of Molden2AIM can generate a WFX file with the EDF data for ECPs: https://github.com/zorkzou/Molden2AIM

The MOLDEN program (http://www.cmbi.ru.nl/molden/molden.htmlhttp://www.cmbi.ru.nl/molden/molden.html) can be used to open Firefly's output file and save a Molden file. If there are ECPs, you have to manually insert a [Core] or [Pseudo] segment into the Molden file.

Wenli


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