Dalton output format on the Basis Set Exchange

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bennyp
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Joined: 03 Jun 2019, 15:30
First name(s): Benjamin
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Affiliation: Molecular Sciences Software Institute
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Dalton output format on the Basis Set Exchange

Post by bennyp » 03 Jun 2019, 18:04

I am the lead maintainer of the new Basis Set Exchange (https://www.basissetexchange.org)

For now, I have migrated over the algorithm for writing dalton output. However, I have seen some concerns about the output format not being correct, or at the very least inadequate. From the manual:
The EMSL server can export a variety of different formats, including a Dalton format. However, the EMSL developers insist on only one output format for each program they export for, and there are several different Dalton formats, related to the need to handle different exponent sizes, and the Dalton format EMSL produces is not always convenient/ideal.
I would be interesting in updating/correcting any issues with the output converter. Is there any documentation on the different Dalton formats? Would someone be willing to help with getting the correct formats into the new BSE?

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magnus
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First name(s): Jógvan Magnus
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Re: Dalton output format on the Basis Set Exchange

Post by magnus » 25 Jun 2019, 20:42

Sorry for the late reply and thanks for reaching out! Both Dalton and LSDalton were adjusted a while back to be able to read the EMSLs Dalton format so there shouldn't be any issues. I'm not sure what exactly that note in the manual refers to but I believe it is no longer valid. I've made a pull request on your GitHub repo with a small change.

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