pcseg-n

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I uploaded a new segmented version of the pc-n basis sets, denoted pcseg-n, about a month ago. I was wondering when they will be moved to the public visable site.
Frank

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Frank,

I'll look at it.

Huub

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Frank,

I have made the pcseg-0 through to pcseg-4 basis sets public now. I have two things though:

1. Table S3 in your paper specifies for pcseg-0 and elements K and Ca that there are no D-functions (contraction 52211/411). However for these elements the basis sets we have contain contraction 52211/411/2. I.e. there are 2 primitive D-functions contracted to one. What is the correct information here?

2. I looked for the exponents and contraction coefficients in your paper and in the supplementary information but could not find them. Maybe journals don't want to print this anymore (I am sure that users also rather have this information electronically than having to type it in) but does that mean that the Basis Set Exchange is the only public available source of this material for users?

I think in particular point 2 is important in terms of arguments for resources as it raises the criticallity of this service. Hence a comment on this would be very welcome.

Best wishes, Huub

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Hi Huub,
1) Table S3 is in error, it is missing the 2d to 1d contraction. The paper itself (page 1080) correctly states that the K,Ca pcseg-0 has 2d to 1d contraction.
2) Yes, I maneged to avoid a very long supplementary material containing the basis sets :-) BSE will be the main distribution channel, but I have also supplied the basis sets to selected program packages, where they may be incorporated into the code in future releases.
Thanks for your support.
Frank

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... and I of course would appreciate if the corresponding aug-pcseg-n got transferred to the public part as well ;-)

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Frank,

The aug-pcseg-n basis sets are now public as well.

Huub


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