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The table is regularly updated. CRYSTAL users are kindly requested to supply new basis sets optimized for their research.
H | He | ||||||||||||||||
Li | Be | B | C | N | O | F | Ne | ||||||||||
Na | Mg | Al | Si | P | S | Cl | Ar | ||||||||||
K | Ca | Sc | Ti | V | Cr | Mn | Fe | Co | Ni | Cu | Zn | Ga | Ge | As | Se | Br | Kr |
Rb | Sr | Y | Zr | Nb | Mo | Tc | Ru | Rh | Pd | Ag | Cd | In | Sn | Sb | Te | I | Xe |
Cs | Ba | La | Hf | Ta | W | Re | Os | Ir | Pt | Au | Hg | Tl | Pb | Bi | Po | At | Rn |
Fr | Ra | Ac | |||||||||||||||
Lanthanides | Ce | Pr | Nd | Pm | Sm | Eu | Gd | Tb | Dy | Ho | Er | Tm | Yb | Lu | |||
Actinides | Th | Pa | U | Np | Pu | Am | Cm | Bk | Cf | Es | Fm | Md | No | Lw |
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) |