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Topic: Gaussian 03 Basis Sets: cc-pV(X+d) and cc-pCVXZ  (Read 1714 times)

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Offline dan.derson

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Gaussian 03 Basis Sets: cc-pV(X+d) and cc-pCVXZ
« on: October 09, 2015, 02:38:09 PM »
I am trying to implement slightly modified versions of Dunning's correlation-consistent basis sets for use in CCSD(T) calculations of sulfur-containing molecules. Specifically: the cc-pV(X+d)Z basis sets that have tighter polarization functions for Al-Ar, and the cc-pCVXZ basis sets that describe core correlation in post-HF methods.

I have tried simply entering "cc-pV(T+d)Z" and "cc-pCV(T+d)Z" in the route section of my input files and have searched through the G03 user's manual, without success. My understanding is that the "+d" polarization functions are not the same as the diffuse functions added by the "dAug" option. I am not aware of any options related to core correlation other than the "FC" option which simply freezes core electrons.

Are these basis sets standard to Gaussian in such a way that they can be implemented using some of the cc-pVXZ basis sets' options, or must they be obtained from somewhere such as the EMSL Basis Set Exchange and then read into a calculation?

Thank you!

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