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XX.B.1.a.

List of finished dimer calculations


Methods with predefined basis sets
semi-empirical AM1 5
PM3 15
PM6 14
MNDOd 1
composite G1 16
G2MP2 16
G2 16
G3 7
G3B3 18
G3MP2 11
G4 18
CBS-Q 7
molecular mechanics DREIDING 1
MM3 1

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 10 20 8 8 32 8 23 8 7 8 8 12 20 8 8 7 8 20 11 1
ROHF   2 2 2 2 2 2 2 2       2 2 2 2 2 2 2  
density functional LSDA 15 18 18 17 17 17 16 17 17 16     5 16 17   15 7   10
SVWN   15     15 5 14 5 5 5       5 5   5 5    
BLYP 8 8 8 8 8 8 8 8 7 8     5 7 7          
B1B95 14 17 15 17 15 17 17 15 15 17     5 17 16   15 7   8
B3LYP 8 19 8 8 19 8 20 8 7 17 1 11 20 8 8 9 7 19 10 1
B3LYPultrafine   13     18 2 14 2       11 4 5 6   5 19    
B3PW91 8 8 8 8 8 8 8 8 7 8     5 8 8         1
mPW1PW91 10 7 8 7 7 8 7 7 7 8     5 7 7   7 7    
M06-2X 7 7 7 7 18 7 7 7 7 7     5 7 7   7 7    
PBEPBE 8 19 7 8 19 8 19 8 7 8 1 11 5 8 8   8 18   1
PBEPBEultrafine   14     19 2 14 2       12 4 5 5   5 17    
PBE1PBE 5 5 5 5 15 5 5 5 5 6     5 5 5   5 5    
HSEh1PBE 7 7 7 7 16 7 7 7 7 7     5 7 7   7 7    
TPSSh   4 4 4 17 4 17 4         4 4 17   4 4    
Moller Plesset perturbation MP2 8 20 8 8 20 8 23 8 7 8   11 20 9 11 6 7 18 6 2
MP2=FULL 7 8 7 7 9 7 8 7 7 7     5 7 8 6 8 7 6  
ROMP2 2 2 2 2 2 2 2 2 2 2     2 2 2   2      
MP3         7   17           4 4 4          
MP3=FULL         17   17           4 4 4          
MP4   7     8     1 7       5 5 7   5 5    
MP4=FULL   5     5       5         5 5   5 5    
B2PLYP 4 4 4 4 14 4 4 4 4 4     4 4 15   4 4    
B2PLYP=FULL 4 4 4 4 4 4 4 4 4 4     4 4 4   4 4    
B2PLYP=FULLultrafine         2                              
Configuration interaction CID   7 7 7 8     8                        
CISD   8 7 5 8 1   7                        
Quadratic configuration interaction QCISD   5 5 5 8 7 8 8 7 7     5 13 7   7 7    
QCISD(T)         8     1         5 7 7   5 5    
QCISD(T)=FULL         2   2             2 2 2 2 2 2  
QCISD(TQ)         2   2             2 2 2 2 2 2  
QCISD(TQ)=FULL         2   2             2 2 2 2 2 2  
Coupled Cluster CCD   7 7 7 8 7 7 8 7 7     5 13 7   7 7    
CCSD         7               5 7 7 4 5 5 4  
CCSD=FULL         5               5 5 5 4 5 5 4  
CCSD(T)   8     18   7 1       3 5 7 6 6 7 10 6  
CCSD(T)=FULL         7               5 7 7 6 7 7 6  

Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp 12 12 12 12 12
HF_cp_opt 12 12 12 11 12
density functional B3LYP_cp 12 12 12 12 12
B3LYP_cp_opt 12 12 12 11 11
B3LYPultrafine_cp 11 11 11 11 11
B3LYPultrafine_cp_opt 11 11 12 11 11
PBEPBE_cp 12 12 12 12 12
PBEPBE_cp_opt 11 12 12 12 12
PBEPBEultrafine_cp 12 12 12 12 12
PBEPBEultrafine_cp_opt 12 12 12 12 12
Moller Plesset perturbation MP2_cp 12 12 12 12 12
MP2_cp_opt 11 11 11 10 7
Coupled Cluster CCSD(T)_cp 12 12 10 2 2
CCSD(T)_cp_opt 2 3 3 2 1
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.