Is there something wrong with the molden.inp

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stine_T
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Is there something wrong with the molden.inp

Post by stine_T » 13 May 2016, 15:13

Hi at
I have generated the molden.inp file for visualizing the orbitals in molden. However, when I open the molden.inp file (it is 2.8MB so I cannot attached it) it states that the occupation number is zero for all orbitals, which is strange since the job has succeed and has no error messages.
And when molden is loading the molden.inp file it takes the Mulliken charges for the nuclear and not the electrons.

The question is thus: can I even trust the orbitals from the molden.inp file?

Best regards
Stine

arnfinn
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Re: Is there something wrong with the molden.inp

Post by arnfinn » 13 May 2016, 15:42

Which version of dalton are you using? The reason I am asking is that this was a bug (all occupations were set to zero) in some versions of dalton (I do not remember which one), and it has now been fixed (AFAIK).

stine_T
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Re: Is there something wrong with the molden.inp

Post by stine_T » 13 May 2016, 16:01

Dalton version 13.

If so, thus the bug effect the results that I get with visualizing MO with molden?

arnfinn
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Re: Is there something wrong with the molden.inp

Post by arnfinn » 13 May 2016, 16:06

No, I do not think so. If I remember correctly, the only error was that all the occupation numbers were set to zero. I am no expert in molden, so not sure if this occupation number is used for other things than finding the HOMO, LUMO etc...

stine_T
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Re: Is there something wrong with the molden.inp

Post by stine_T » 13 May 2016, 16:34

Super, thank you for the help.
I can definitely figure out which orbital number that should be my HOMO, since I know the number of electrons.

hjaaj
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Re: Is there something wrong with the molden.inp

Post by hjaaj » 13 May 2016, 17:42

stine_T wrote:Dalton version 13.

If so, thus the bug effect the results that I get with visualizing MO with molden?
Why not upgrade to Dalton 2016 ??? Bugs have been fixed, new features have been added ...

stine_T
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Re: Is there something wrong with the molden.inp

Post by stine_T » 13 May 2016, 18:06

We are trying to compile the new version.

I have run a huge number of calculations (each job takes a lot of computer time) with the 2013 version and if the bug does not effect my MO I will not run all the jobs again and fill up the queue for all the other users.

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