CRYSTAL - Basis Sets Library

CRYSTAL

CRYSPLOT

SOFTWARE

DOCS & SETS

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

Pre-defined basis sets

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-3GPople's STO-3G minimal basis set (1--53)
STO-6GPople's STO-6G minimal basis set (1--36)
POB-DZVPPOB double-zeta valence + polarization set for solid state systems (1--35, 49, 74)
POB-DZVPPPOB double-zeta valence basis set + a double set of polarization functions for solid state systems (1--35, 49, 83)
POB-TZVPPOB triple-zeta valence + polarization basis set for solid state systems (1--35, 49, 83)