return to home page

III.F.2.

Completed calculations for Si2 (Silicon diatomic)

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
semi-empirical AM1 s1ov s2ov
PM3 s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e s2e

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov
ROHF s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov    
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov s2ov s2ov    
SVWN   s1ov s2ov     s1o s2o   s1ov s2ov                        
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov   s1ov s2ov s1ov s2ov   s1ov      
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov s2ov s1ov s2ov s2ov s2ov  
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov
B3LYPultrafine         s1ov s2ov           s1ov           s1ov s2ov    
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov   s1ov s2ov s1ov s2ov   s1ov      
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov   s1ov s2ov s1ov s2ov   s1ov      
M06-2X         s1ov s2ov                            
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov   s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov
PBEPBEultrafine         s1ov                            
PBE1PBE         s1ov s2ov                            
HSEh1PBE         s1ov s2ov                            
TPSSh         s1ov s2ov   s1ov s2ov                        
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov
MP2=FULL s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov   s1ov
PMP2         s1o   s1o                        
MP3         s1ov s2ov   s1o s2o           s1ov            
MP3=FULL         s1ov s2ov   s1ov s2ov                        
MP4   s1ov s2ov s1ov s1ov s1ov s2ov   s1ov s1ov s2ov   s1ov     s1ov   s1ov      
B2PLYP         s1ov s2ov                 s1ov s2ov          
Configuration interaction CID   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov s2ov     s1ov   s1ov s1ov          
CISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov     s1ov   s1ov s1ov          
Quadratic configuration interaction QCISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov   s1ov s2ov s1ov s2ov   s1ov     s1ov
QCISD(T)         s1ov s2ov   s1ov s1ov     s1ov   s1ov s2ov s1ov s2ov   s1ov s2ov s2ov    
Coupled Cluster CCD   s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s2ov s1ov   s1ov s2ov s1ov s2ov   s1ov s2ov s2ov    
CCSD         s1ov s2ov   s1ov s1ov     s1ov   s1ov s1ov   s1ov      
CCSD(T)   s1ov     s1ov s2ov s1ov s1ov s1ov s1ov   s1ov   s1ov s2ov s1ov s2ov s2ov s1ov s2ov s2ov   s1ov
CCSD(T)=FULL         s2ov                   s2ov        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
density functional B1B95 s1ov s1ov        
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* s1e s1e s1e s1e s1e
MP2FC// B3LYP/6-31G* s1e s1e s1e s1e s1e
MP2FC// MP2FC/6-31G*     s1e s1e s2e
MP4// HF/6-31G* s1e   s1e    
MP4// B3LYP/6-31G*   s1e s1e    
MP4// MP2/6-31G*     s1e    
Coupled Cluster CCSD// HF/6-31G* s1e s1e   s1e s1e
CCSD(T)// HF/6-31G* s1e s1e s1e s1e s1e
CCSD// B3LYP/6-31G* s1e s1e s1e s1e  
CCSD(T)// B3LYP/6-31G* s1e s1e s1e s1e  
CCSD// MP2FC/6-31G*       s1e s2e
CCSD(T)// MP2FC/6-31G* s1e     s1e s2e
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.