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 |