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New external libraries with correlation consistent basis set available

Slawomir Janicki
slawomir.janicki@comcast.net


Hi,

Alex was kind to upload in the download section here a library of basis sets with the cc-pVxZ family. Included are the following groups of basis sets:

cc-pVxZ          - Correlation Consistent Polarized Valence
cc-pV(x+d)Z      - Correlation Consistent Polarized Valence + tight d
cc-pCVxZ         - Correlation Consistent Polarized Core/Valence
cc-pwCVxZ        - Correlation Consistent Polarized Weighted Core/Valence
cc-pVxZ-PP       - Correlation Consistent Polarized Valence with Relativistic Pseudopotentials
cc-pVxZ-PP-NR    - Correlation Consistent Polarized Valence with Non-relativistic Pseudopotentials
cc-pwCVxZ-PP     - Correlation Consistent Polarized Weighted Core/Valence with Relativistic Pseudopotentials

(x = D, T, Q)

Each group contains basis sets un-augmented and augmented with diffuse functions. In addition to the original Dunning - Peterson augmentation scheme (aug-) the non-pseudopotential sets were augmented following the "+", "maug-", and "month-" schemes based on work published by Truhlar's group.

The specific ECP sets are included in each -PP library. Each -PP library is meant to be used with the specific ECPs in that file. The -PP-NR ECPs are different from the -PP ECPs.

To create these libraries I combined data from the following websites:
EMSL: https://bse.pnl.gov/bse/portal
Peterson Research Group: http://tyr0.chem.wsu.edu/~kipeters/http://tyr0.chem.wsu.edu/~kipeters/http://tyr0.chem.wsu.edu/~kipeters/http://tyr0.chem.wsu.edu/~kipeters/
Truhlar Research Group: http://comp.chem.umn.edu/truhlar/http://comp.chem.umn.edu/truhlar/http://comp.chem.umn.edu/truhlar/http://comp.chem.umn.edu/truhlar/
Institute for Theoretical Chemistry, University of Cologne: http://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.en.htmlhttp://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.en.htmlhttp://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.en.htmlhttp://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.en.html

The EMSL data was updated with the basis sets posted in the other three websites, so
****** these cc-pVxZ basis sets are different than the sets previously posted in the Downloads section. ******

I created some of the augmented basis sets based on the original work as referenced in the file headers. However, I did not perform any atomic calculations with them, so please do check that these basis sets are suitable for your work.

Each file header contains the list of elements for which bases are available in that library.

See the README.txt file for instructions on using these files.

The data has been verified, but not validated. If you come across anything questionable please let me know through this forum.

Happy modeling,
Slawomir Janicki


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