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Ca & Ga-Kr basis set fixes #788

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merged 2 commits into from Aug 23, 2017

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@loriab
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loriab commented Aug 23, 2017

Description

Ca & Ga-Kr basis set fixes

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Developer Interest
    • Extend non-additivity from cc-pwCVXZ to cc-pCVXZ
  • User-Facing for Release Notes
    • Repair Ca cc-pCV5Z (and 5+d) from Peterson's website (wrong on EMSL)
    • Add Ca cc-pwCV5Z (and 5+d) from Peterson's website
    • Extend Ga-Kr basis and polarization for 6-31G

screen shot 2017-08-23 at 12 08 07 am

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Status

  • Ready to go
@dgasmith

Not sure I can review much here, but LGTM!

@CDSherrill

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CDSherrill Aug 23, 2017

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LGTM

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CDSherrill commented Aug 23, 2017

LGTM

@jturney jturney merged commit 64d234d into psi4:master Aug 23, 2017

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@loriab loriab deleted the loriab:ca5zbas branch Aug 23, 2017

@loriab loriab added this to the Psi4 1.2 milestone Apr 13, 2018

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