Basis function not found for aug-pcseg-2

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kaushikhatua
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Basis function not found for aug-pcseg-2

Post by kaushikhatua » 21 Mar 2016, 09:40

Deal all
I face a simple problem. During some calculation I need Jensen's aug-pseg-2 which is available in Dalton2016/build/basis, but program can't find it for Boron atom. Dalton exit with "atomic number 5 is unsupported" but I check there is clearly Boron and all the exponets are there. Even when I copied and placed the basis set input directory Dalton stops. Usually dalton binary search for basis set in build/basis directory and the current directory. However other basis sets are easily picked up. Is there any way to add the basis functions in .dal input?

taylor
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Re: Basis function not found for aug-pcseg-2

Post by taylor » 21 Mar 2016, 10:18

I cannot see your output file (which would contain the inputs)...? I do not claim your interpretation of the error messages is wrong, but one output is worth a thousand postings!

Best regards
Pete

kaushikhatua
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Re: Basis function not found for aug-pcseg-2

Post by kaushikhatua » 21 Mar 2016, 18:15

Plz find the output file as attachment
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test-aug-pcseg-2.out
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taylor
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Re: Basis function not found for aug-pcseg-2

Post by taylor » 22 Mar 2016, 19:42

Are you able to access these basis sets for any element? E.g., if you replace B with C as an experiment (or, say, He for that matter) does the program find the basis? I ask because if no basis set of this type is found for any element there is either a bug in the code or in the basis set file. If it is only B that appears to be "missing" then the bug is most likely in the basis set file.

Best regards
Pete

kaushikhatua
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Re: Basis function not found for aug-pcseg-2

Post by kaushikhatua » 24 Mar 2016, 14:15

Sorry for a late reply. It's probably a bug. When B is changed with C it does not find the basis library. None of the Jensen's basis set (new segmented version) working because there is no atomic charge definition such as a 1 for hydrogen or a 5 for Boron etc. So whether I have to add it manually and recompiling or just placed the basis library in working directory with basis library having just Boron.

tkjaer
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Re: Basis function not found for aug-pcseg-2

Post by tkjaer » 24 Mar 2016, 14:58

I do not understand why this thread is under "Running LSDALTON" clearly you are running DALTON not LSDALTON

the aug-pcseg-2 is exported from EMSL in what they think is the Dalton basis set format.

I changed the LSDalton code to be able to read this file, but a similar thing is apparently missing in Dalton.

TK

taylor
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Re: Basis function not found for aug-pcseg-2

Post by taylor » 24 Mar 2016, 15:41

I was wondering why this ended up in "Running LSDalton" and it seems it was perhaps a click error by the original poster?

Anyway, for what it's worth when we asked the EMSL basis set people to add "Dalton format" to their export list, many (>15) years ago, they asked us to specify it and we had to admit there were actually several different formats that had evolved over the years, to be able to input large exponents for heavy elements and how many contractions and so on. And (not unreasonably on their part: I'm not criticizing them) they said "to hell with that --- we need one format for a particular program". Well, whatever format we chose was likely to run into issues, and so it has subsequently proved, although I believe there has been recent contact with EMSL about changing to an export format that would be less challenged.

In the meantime, a quick fix (changing LSDalton to read the export format may have been fairly straightforward, but changing Dalton is not...) you can use is the program aces2dalton in the "tools" directory (disclaimer: I wrote it). It is documented in the comments at the top of the source code (and there is a section on it in the Appendix to the Dalton manual about the toolbox). You download a basis set (or a set of basis sets) by exporting from the basis set library website, in ACES2 (or CFOUR) format (note, not Dalton format!) and saving the result in a file (check the box for "optimize general contractions" on the website). Then the little program aces2dalton can be used to convert this to a Dalton-format basis file and you can either add it to your distro or provide the path to it at runtime. aces2dalton will handle elements up to 112 and so far, in about five years or so of existence, no-one I'm aware of has found a bug in it.

Best regards
Pete

kaushikhatua
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Re: Basis function not found for aug-pcseg-2

Post by kaushikhatua » 24 Mar 2016, 18:12

Extremely sorry that it was unfortunately posted in LSDALTON. actually I am not also aware of it, I just click it and go forward. I will be more cautious in future. By the way what Peter said was actually I read it in his previous posts. I will definitely try it. Thank you anyway.

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