System |
periodicity |
basis set |
conditions |
Be |
atom |
Dunning (9/5) |
AE |
Ca |
atom |
Dunning (9/5) |
AE, open shell |
CO |
molecule |
STO-3G |
AE |
CH4 |
molecule |
STO-3G |
AE |
urea |
molecule |
6-21G* |
AE |
LiF |
molecule |
Li: 6-1G*; F: 7-311G |
AE |
SN |
polymer |
STO-3G* |
AE |
Li |
polymer |
3-1G* |
AE, open shell. |
Al2O3 |
slab |
6-21G* |
AE |
LiF |
slab |
Li: 6-1G*; F: 7-311G |
AE |
Si |
crystal |
STO-2G |
AE |
Si |
crystal |
6-21G* |
AE |
Si |
crystal |
ECP-21G |
ECP |
MgO |
crystal |
Mg: 8-61G; O: 8-51G |
AE |
Be |
crystal |
6-11G |
AE |
NaF |
crystal |
Na: 8-511G; F: 7-311G |
AE |
NaCl |
crystal |
Na: 8-511G; Cl: 86-311G |
AE |
NiO |
crystal |
Ni: ECP-41(d)-21G; O: ECP-3-1G |
ECP open shell |
Table 1
- Test systems for the calibration of the internal computational parameters (AE = ‘all-electron basis set’, ECP = ‘effective core pseudopotential’)