Benchmark |
CPU timings (Time, sec) |
Wall clock timings (Time, sec) |
Number of atoms |
Number of CAO basis functions |
Method / Property |
Details / Comment
|
Aspirine
 |
19.2 |
19.3 |
21 |
211 / def-SV(P) |
Energy, Hartree-Fock |
no symmetry, single-point energy Hartree-Fock calculation, 13 SCF iterations |
Cp2Mo2As6

|
197 |
197 |
28 |
432 / def-SV(P) |
Energy, Hartree-Fock |
C2v symmetry, single-point energy Hartree-Fock calculation, 19 SCF iterations |
Camphor
 |
3120 |
3130 |
27 |
1005 / aug-cc-pVTZ |
Energy, Hartree-Fock |
no symmetry, single-point energy Hartree-Fock calculation, 3 SCF iterations |
C28H15
 |
13.5 |
14.0 |
43 |
450 / def-SV(P) |
Energy, RI-DFT |
C2v symmetry, unrestricted single-point energy RI-DFT (BP86) , 19 SCF iterations |
Cd10Me

|
17.6 |
17.7 |
126 |
1400 / def-SV(P) |
Energy, RI-DFT |
T symmetry, single-point energy RI-DFT (BP86) , 15 SCF iterations |
Cd20Se31
 |
13.3 |
13.4 |
51 |
1605 / def-SV(P) |
Energy, RI-DFT |
Td symmetry, single-point energy RI-DFT (BP86) , 18 SCF iterations |
CoPH36As12
 |
11.2 |
11.3 |
42 |
780 / SVP |
Energy, RI-DFT |
D3d symmetry, single-point energy RI-DFT (BP86) , 29 SCF iterations |
ZnO Cluster
|
359 |
360 |
207 |
1858 / SVP |
Energy, RI-DFT |
no symmetry, single-point energy RI-DFT (PBE), 27470 point charges, larger DFT grid size (m4) , 3 SCF iterations |
CoPH36As12
 |
3.3 |
3.4 |
42 |
780 / SVP |
Gradient, RI-DFT |
D3d symmetry, gradient RI-DFT (BP86) |
Dodeca-Helicene
 |
129 |
130 |
78 |
806 / def-SV(P) |
Ex. State, TD-DFT (RPA) |
C2 symmetry, UV/Vis one singlet excitation TDDFT (BP86) |
Zn-porphyrin
 |
98 |
98 |
37 |
588 / TZVP |
Gradient, TD-DFT (RPA) |
no symmetry, TDDFT gradient of a triplet state (BP86) |
Ferrocene, vibrations
 |
176 |
177 |
21 |
472 / def2-TZVP |
vib. frequencies, DFT |
D5h symmetry, vibrational frequencies/IR (DFT, BP86) |
C35H36, vibration
 |
1336 |
1341 |
71 |
597 / def-SV(P) |
vib. frequencies, DFT |
Td symmetry, vibrational frequencies/IR (DFT, BP86) |
Fullerene C60, MP2 energy
 |
192 |
196 |
60 |
2100 / cc-pVTZ |
Energy, RI-MP2 |
D2h symmetry, (RI-) MP2 energy |
Calicheamicin, MP2 energy
 |
241 |
242 |
39 |
1069 / cc-pVTZ |
Energy, RI-MP2 |
no symmetry, (RI-) MP2 energy |
Chlorophyll-a, MP2 energy
 |
904 |
926 |
91 |
969 / cc-pVDZ |
Energy, RI-MP2 |
no symmetry, (RI-) MP2 energy |
DMABN, CC2 excited state
 |
125 |
129 |
21 |
855 / aug-cc-pVTZ |
Ex. State, RI-CC2 |
C2v symmetry, CC2 excitation energy |
(H2O)40, MP2 energy

|
819 |
832 |
120 |
760 / 6-31G* |
Energy, RI-MP2 |
no symmetry, (RI-) MP2 energy |
Cd10Me, geometry opt
 |
- |
549 |
126 |
1400 / SVP+SV(P) |
Opt, RI-DFT |
T symmetry, SVP for Cd and Se and SV(P) for P,C,H , geometry opt RI-DFT (BP86), 25 cycles |
Pd-Complex

|
- |
603 |
60 |
736 / TZVP |
Opt, RI-DFT |
no symmetry, geometry opt RI-DFT (BP86), larger DFT grid (m4), 8 cycles |