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XX.B.1.a.

List of finished dimer calculations

Methods with predefined basis sets
semi-empirical AM1 2
PM3 11
PM6 13
MNDOd 1
composite G1 9
G2MP2 9
G2 9
G3 1
G3B3 7
G3MP2 11
CBS-Q 1
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 4 13 2 2 13 2 13 2 1 2 8 11 14 2 2 2 2 13 5 1
density functional LSDA 9 12 12 11 11 11 10 11 11 10       10 11   9 1   10
SVWN   10     10   9                          
BLYP 2 2 2 2 2 2 2 2 1 2       1 1          
B1B95 8 10 8 10 8 10 10 8 8 10       10 9   8 1   8
B3LYP 2 12 2 2 12 2 12 2 1 2 1 10 14 2 2 4 1 12 4 1
B3LYPultrafine   11     12   11         11           11    
B3PW91 2 2 2 2 2 2 2 2 1 2       2 2         1
mPW1PW91 4 1 2 1 1 2 1 1 1 2       1 1   1 1    
M06-2X 1 1 1 1 12 1 1 1 1 1       1 1   1 1    
PBEPBE 2 12 1 2 12 2 12 2 1 2 1 10   2 2   2 11   1
PBEPBEultrafine   11     12   11         11           11    
HSEh1PBE 1 1 1 1 10 1 1 1 1 1       1 1   1 1    
Moller Plesset perturbation MP2FC 2 13 2 2 12 2 13 2 1 2   10 14 3 4 1 1 11 1 2
MP2FU 1 2 1 1 2 1 2 1 1 1       1 1 1 2 1 1  
MP3         1                              
MP4   1     2     1 1           1          
B2PLYP 1 1 1 1 11 1 11 1 1 1       1 1   1 1    
Configuration interaction CID   1 1 1 2     2                        
CISD   2 1   2 1   1                        
Quadratic configuration interaction QCISD         2 1 2 2 1 1       7 1   1 1    
QCISD(T)         2     1           1 1          
Coupled Cluster CCD   1 1 1 2 1 1 2 1 1       7 1   1 1    
CCSD         1                 1 1          
CCSD(T)   7     11   6 1       2   1 1 1 1 3 1  
CCSD(T)=FULL         1                 1 1 1 1 1 1  
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 11 11 11 11 11
HF_cp_opt 11 11 11 10 11
density functional B3LYP_cp 11 11 11 11 11
B3LYP_cp_opt 11 11 11 10 10
B3LYPultrafine_cp 11 11 11 11 11
B3LYPultrafine_cp_opt 11 11 11 11 11
PBEPBE_cp 11 11 11 11 11
PBEPBE_cp_opt 10 11 11 11 11
PBEPBEultrafine_cp 11 11 11 11 11
PBEPBEultrafine_cp_opt 11 11 11 11 11
Moller Plesset perturbation MP2_cp 11 11 11 11 11
MP2_cp_opt 10 10 10 9 6
Coupled Cluster CCSD(T)_cp 11 11 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.