How to include external basis sets?

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wqchen
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How to include external basis sets?

Post by wqchen » 04 Nov 2014, 15:08

Hi, I am new to dalton. I'd like to know whether can we include external basis sets into dalton, like 6-31+G(d) and so on ? And how?

sonco
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Re: How to include external basis sets?

Post by sonco » 04 Nov 2014, 15:13

You need to prepare a file with your basis set in the same format of those you can find in the basis set library of dalton and put it in the same basis set library.
In the MOL file you can then specify the basis set by specifying the name of the file.
Note that the library contains a lot of bases, maybe the one you need is already there?
Sonia

arnfinn
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Re: How to include external basis sets?

Post by arnfinn » 04 Nov 2014, 15:19

wqchen wrote:Hi, I am new to dalton. I'd like to know whether can we include external basis sets into dalton, like 6-31+G(d) and so on ? And how?
FYI, 6-31+G(d) is named 6-31+G* in Dalton.

janus
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Re: How to include external basis sets?

Post by janus » 04 Nov 2014, 15:24

If the basis set is present in the PNNL basis set library, the content of this thread might be useful:

http://daltonprogram.org/forum/viewtopic.php?f=18&t=376

wqchen
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Re: How to include external basis sets?

Post by wqchen » 05 Nov 2014, 11:16

arnfinn wrote:
wqchen wrote:Hi, I am new to dalton. I'd like to know whether can we include external basis sets into dalton, like 6-31+G(d) and so on ? And how?
FYI, 6-31+G(d) is named 6-31+G* in Dalton.
Dear arnfinn,

Thanks. In gaussian, it is specified that (d,p) and ** are synonymous, is it also true in Dalton?

wqchen
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Re: How to include external basis sets?

Post by wqchen » 05 Nov 2014, 11:18

sonco wrote:You need to prepare a file with your basis set in the same format of those you can find in the basis set library of dalton and put it in the same basis set library.
In the MOL file you can then specify the basis set by specifying the name of the file.
Note that the library contains a lot of bases, maybe the one you need is already there?
Sonia
Dear sonco,

Thanks. Is it possible for me to include the basis sets of gaussian 03 to dalton?

wqchen
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Re: How to include external basis sets?

Post by wqchen » 05 Nov 2014, 11:28

janus wrote:If the basis set is present in the PNNL basis set library, the content of this thread might be useful:

http://daltonprogram.org/forum/viewtopic.php?f=18&t=376
Dear janus,

Thanks. Is the PNNL basis set library website the one as: https://bse.pnl.gov/bse/portal ?

janus
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Re: How to include external basis sets?

Post by janus » 05 Nov 2014, 11:33

Yes.

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