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Basis Sets

Perhaps those few lines from the Turbomole documentation can help to get an overview:

  • def-SV(P) for routine SCF or DFT. * Quality is about 6–31G*
  • def-TZVP for accurate SCF or DFT. * Quality is slightly better than 6–311G**
  • def-TZVPP for MP2 or close to basis set limit SCF or DFT * Comparable to 6–311G(2df)
  • def-QZVP and def-QZVPP for highly correlated treatments; * quadruple zeta + 3d2f1g or 4d2f1g (beyond Ne), 3p2d1f for H

Cc basis sets are not good for DFT, but are good for post-HF

Dunning - C Atom

Core Valence Polarisation Diffuse Equivalent Configuration
cc-pVDZ 1/AO 2/AO 1\(l\) (1d) 6-31(d) 3s2p1d
aug-cc-pVDZ 1/AO 2/AO 1\(l\) (1d) spd 6-31+(d) 4s3p2d
cc-pVTZ 1/AO 3/AO 2\(l\) (2df) 6-311(2d,f) 4s3p2d1f
aug-cc-pVTZ 1/AO 3/AO 2\(l\) (2df) spdf 6-311+(2d,f) 5s4p3d2f
cc-pVQZ 1/AO 4/AO 3\(l\) (3d2f1g) 6-3111(3d,2f,g) 5s4p3d2f1g
aug-cc-pVQZ 1/AO 4/AO 3\(l\) (3d2f1g) spdfg 6-3111+(3d,2f,g) 6s5p4d3f2g