NBO-6.0

Post here if you would like to suggest new features for Dalton
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Rintintin
Posts: 9
Joined: 15 Dec 2013, 00:26
First name(s): Ariel
Last name(s): Gonzalez
Affiliation: none
Country: United States

NBO-6.0

Post by Rintintin » 15 Dec 2013, 00:52

Hi...

I have the source code of a great software, Natural Bond Orbital 6.0 and I would like to insert it in Dalton.
Could be possible the insertion of NBO in the next Dalton's versions for those who purchase that source code?

Natural Bond Orbital 6.0: http://nbo6.chem.wisc.edu/

kennethruud
Posts: 240
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: NBO-6.0

Post by kennethruud » 30 Dec 2013, 20:30

Dear Ariel,

As the NBO-6.0 code is commercial and Dalton is free software (though distributed under a license), we will never include as part of our distribution commercial software that would require us to verify that the users have actually paid for the actual (commercial) source code, and even in the unlikely even that we would want to support this, any agreement on the inclusion of such software would have to be made with the authors of the commercial software package.

If the question is whether one could incorporate the necessary modifications into the Dalton source code to allow output from Dalton to be processed by the commercial program (e.g. NBO-6.0), this is possible. However, once again, Dalton being a non-commercial code in which services are provided to the scientific community based on the dedication of the authors of the program largely on our free time, we are not likely to invest time on this on our own without a strong self-interest (i.e. that some of us would need this interface). Also in this case we would no doubt strongly prefer direct contact with the developers of the commercial program in case of further distribution of such an interface.


Best regards,

Kenneth

Kenneth Ruud
Prorector of Research, UiT - The Arctic University of Norway
President, Norwegian Chemical Society
Telephone: +47 77623101
http://www.ctcc.no/people/senior-scient ... index.html

zork
Posts: 3
Joined: 19 Nov 2014, 21:29
First name(s): Wenli
Last name(s): Zou
Affiliation: Southern Methodist University
Country: United States

Re: NBO-6.0

Post by zork » 19 Nov 2014, 21:46

Hi,

This is partly possible now. Save a Molden file first using Dalton, and then generate a Nbo .47 file using the latest version of Molden2aim.
http://people.smu.edu/wzou/program/

A lot of data are still missing in this .47 file, but it is enough to do basic Nbo analysis.

Best,
Wenli

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