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Correlation-Consistent (Dunning) Basis Sets

Dunning basis sets like cc-pVDZ, cc-pVTZ, cc-pVQZ are also supported, e.g. by b all cc-pVTZ. But these basis sets employ generalized contractions for which TURBOMOLE is not optimized. This has in particular strong effects on the performance of all programs which use 4-index electron repulsion integrals, for RI-MP2 and RI-CC2 this is partially compensated by the RI-approximation.

The following correlation consistent basis sets are available in the TURBOMOLE basis set library:

cc-pVXZ
standard valence X-tuple zeta basis sets (X = D, T, Q, 5, 6); available for H, He, Li-Ne, Na-Ar, K, Ca, Ga-Kr.
(cc-pV6Z only for H, He, B-Ne, Al-Ar; for Al-Ar also the recommended newer cc-pV(X+d)Z sets are available)
cc-pwCVXZ
weighted core-valence X-tuple zeta basis sets (X = D, T, Q, 5); available for H, He, B-Ne, Al-Ar.
(for Al-Ar also the recommended combination of the cc-pV(X+d)Z sets with the core valence functions (wC), i.e. the cc-pwCV(X+d)Z basis set are available)
aug-
diffuse functions for combination with the basis sets cc-pVXZ, cc-pV(X+d)Z, cc-pwCVXZ or cc-pV(X+d)Z; available for H, He, B-Ne, Al-Ar with X = D-6 and Ga-Kr with X = D-5.
For calculations with the programs rimp2 and ricc2 optimized auxiliary basis sets are available for the basis set series cc-pVXZ, cc-pV(X+d)Z, cc-pwCVXZ, cc-pwCV(X+d)Z, aug-cc-pVXZ, aug-cc-pV(X+d)Z, aug-cc-pwCVXZ, and aug-cc-pwCV(X+d)Z with X = D, T, Q, 5, but not for X = 6.


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Next: Description of the commands Up: The Atomic Attributes Menu Previous: Recommendation   Contents   Index
TURBOMOLE 15888