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III.F.2.

Completed calculations for ZnS (Zinc sulfide)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
composite G1 s1e
G2MP2 s1e
G2 s1e
CBS-Q s1e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF s1o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1o s1ov s1ov s1o
density functional LSDA s1o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov  
BLYP s1o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov        
B1B95 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov  
B3LYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1o s1ov s1ov s1ov
B3LYPultrafine         s1ov                     s1ov  
B3PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov        
mPW1PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov  
PBEPBE s1o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov  
PBE1PBE         s1ov                        
TPSSh         s1ov   s1ov                    
Moller Plesset perturbation MP2   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1o s1o   s1o s1o  
MP2=FULL   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov   s1ov s1ov   s1o s1o  
MP3         s1ov   s1o                    
MP3=FULL         s1ov   s1ov                    
MP4   s1ov     s1ov       s1ov       s1ov        
B2PLYP                         s1ov        
Configuration interaction CID   s1ov s1ov s1ov s1ov     s1ov                  
CISD   s1ov s1ov s1ov s1ov     s1ov                  
Quadratic configuration interaction QCISD   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov  
QCISD(T)         s1ov             s1ov s1ov        
Coupled Cluster CCD   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov  
CCSD         s1ov             s1ov s1ov        
CCSD(T)         s1ov             s1ov s1ov s1ov s1ov s1ov s1ov
CCSD(T)=FULL                       s1ov s1ov   s1ov s1ov  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov   s1ov   s1ov s1ov
density functional B3LYP s1ov   s1ov   s1ov s1ov
Moller Plesset perturbation MP2 s1ov   s1ov   s1ov s1ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* s1e
Coupled Cluster CCSD// MP2FC/6-31G* s1e
CCSD(T)// MP2FC/6-31G* s1e
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.