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III.F.2.

Completed calculations for C4 (Carbon tetramer)

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 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q e

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov
ROHF   ov ov ov ov ov ov ov         ov ov     ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov
SVWN   o     ov   ov                    
BLYP ov ov ov ov ov ov ov ov ov ov     ov ov     ov
B1B95 ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov
B3LYPultrafine                               ov  
B3PW91 ov ov ov ov ov ov ov ov ov ov     ov ov     ov
mPW1PW91 ov ov ov ov ov ov ov ov ov ov     ov ov     ov
M06-2X         ov                        
PBEPBE ov ov ov ov ov ov ov ov ov ov     ov ov   o ov
PBEPBEultrafine         ov                        
PBE1PBE         ov                        
HSEh1PBE         ov                        
TPSSh         ov   ov                    
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov   ov
MP2=FULL ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov
PMP2         o   o                    
MP3             o                    
MP3=FULL         ov   ov                    
MP4 ov ov     ov       ov ov       ov      
B2PLYP         ov                 ov      
Configuration interaction CID ov ov ov ov ov     ov ov ov              
CISD ov ov ov ov ov     ov ov ov              
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov     ov ov     ov
QCISD(T)         ov                        
Coupled Cluster CCD ov ov ov ov ov ov ov ov ov ov     ov ov     ov
CCSD         o                        
CCSD(T)         ov                 ov     ov

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

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