The table is regularly updated. CRYSTAL users are kindly requested to supply new basis sets optimized for their research.
Since CRYSTAL14, a set of internally stored pre-defined basis sets are available
by using the keyword BASISSET (See the CRYSTAL
Users's Manual for further details).
The dataset of available basis sets includes (available atomic numbers in
parentheses):
| Keyword | Description |
|---|---|
| STO-3G | Pople's STO-3G minimal basis set (1--53) |
| STO-6G | Pople's STO-6G minimal basis set (1--36) |
| POB-DZVP | POB double-zeta valence + polarization set for solid state systems (1--35, 49, 74) |
| POB-DZVPP | POB double-zeta valence basis set + a double set of polarization functions for solid state systems (1--35, 49, 83) |
| POB-TZVP | POB triple-zeta valence + polarization basis set for solid state systems (1--35, 49, 83) |
| POB-DZVP-REV2 | POB revised double-zeta valence + polarization basis set for solid state systems (1--35) |
| POB-TZVP-REV2 | POB triple-zeta valence + polarization basis set for solid state systems (1--35, 37--53, 55--56, 72--84) |