AIM

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
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cobalt
Posts: 5
Joined: 24 Sep 2015, 12:30
First name(s): Alfred
Last name(s): Güthler
Affiliation: Dipl.Chem
Country: Germany

AIM

Post by cobalt » 04 Jun 2017, 20:22

Hello everybody

my question is, if it is possible with DALTON2015/2016 to prepare an "wfn" file for BADER's AIM method ?

However I found nothing about in the manual, so I wonder if there is an indirect way ?

Thank you in advance !

hearty Greetings

Alfred

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magnus
Posts: 404
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: AIM

Post by magnus » 04 Jun 2017, 20:54

Dalton produces molden files which can be converted to AIM wfn e.g. using https://github.com/zorkzou/Molden2AIM.

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