next up previous contents index
Next: Description of the commands Up: The Atomic Attributes Menu Previous: Recommendation   Contents   Index

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-PP 
weighted core-valence x-tuple zeta basis sets (X= D, T, Q, 5) are available for post-d main group elements Ga-Kr, In-Xe, and Tl-Rn. (also pure valence basis sets cc-pVXZ-PP are available for these elements, but it is not recommended to use them)
cc-pwCVXZ
weighted core-valence X-tuple zeta basis sets (X = D, T, Q, 5); available for H, He, B-Ne, Al-Ar, and Ga-Kr
(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, cc-pV(X+d)Z, cc-pVXZ-PP or cc-pwCVXZ-PP; available for H, He, B-Ne, Al-Ar with X = D-6 and Ga-Kr, In-Xe, and Tl-Rn with X = D-5.
cc-pVXZ-F12
with X = D, T, Q for use with the explicitly-correlated F12 variants of wavefunction methods (MP2-F12, CCSD(F12*), etc.)
For calculations with the programs rimp2 and ricc2 optimized auxiliary basis sets are available for most of the correlation consistent basis set series.


next up previous contents index
Next: Description of the commands Up: The Atomic Attributes Menu Previous: Recommendation   Contents   Index
TURBOMOLE M