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 / defSV(P) 
Energy, HartreeFock 
no symmetry, singlepoint energy HartreeFock calculation, 13 SCF iterations 
Cp2Mo2As6

197 
197 
28 
432 / defSV(P) 
Energy, HartreeFock 
C2v symmetry, singlepoint energy HartreeFock calculation, 19 SCF iterations 
Camphor

3120 
3130 
27 
1005 / augccpVTZ 
Energy, HartreeFock 
no symmetry, singlepoint energy HartreeFock calculation, 3 SCF iterations 
C28H15

13.5 
14.0 
43 
450 / defSV(P) 
Energy, RIDFT 
C2v symmetry, unrestricted singlepoint energy RIDFT (BP86) , 19 SCF iterations 
Cd10Me

17.6 
17.7 
126 
1400 / defSV(P) 
Energy, RIDFT 
T symmetry, singlepoint energy RIDFT (BP86) , 15 SCF iterations 
Cd20Se31

13.3 
13.4 
51 
1605 / defSV(P) 
Energy, RIDFT 
Td symmetry, singlepoint energy RIDFT (BP86) , 18 SCF iterations 
CoPH36As12

11.2 
11.3 
42 
780 / SVP 
Energy, RIDFT 
D3d symmetry, singlepoint energy RIDFT (BP86) , 29 SCF iterations 
ZnO Cluster

359 
360 
207 
1858 / SVP 
Energy, RIDFT 
no symmetry, singlepoint energy RIDFT (PBE), 27470 point charges, larger DFT grid size (m4) , 3 SCF iterations 
CoPH36As12

3.3 
3.4 
42 
780 / SVP 
Gradient, RIDFT 
D3d symmetry, gradient RIDFT (BP86) 
DodecaHelicene

129 
130 
78 
806 / defSV(P) 
Ex. State, TDDFT (RPA) 
C2 symmetry, UV/Vis one singlet excitation TDDFT (BP86) 
Znporphyrin

98 
98 
37 
588 / TZVP 
Gradient, TDDFT (RPA) 
no symmetry, TDDFT gradient of a triplet state (BP86) 
Ferrocene, vibrations

176 
177 
21 
472 / def2TZVP 
vib. frequencies, DFT 
D5h symmetry, vibrational frequencies/IR (DFT, BP86) 
C35H36, vibration

1336 
1341 
71 
597 / defSV(P) 
vib. frequencies, DFT 
Td symmetry, vibrational frequencies/IR (DFT, BP86) 
Fullerene C60, MP2 energy

192 
196 
60 
2100 / ccpVTZ 
Energy, RIMP2 
D2h symmetry, (RI) MP2 energy 
Calicheamicin, MP2 energy

241 
242 
39 
1069 / ccpVTZ 
Energy, RIMP2 
no symmetry, (RI) MP2 energy 
Chlorophylla, MP2 energy

904 
926 
91 
969 / ccpVDZ 
Energy, RIMP2 
no symmetry, (RI) MP2 energy 
DMABN, CC2 excited state

125 
129 
21 
855 / augccpVTZ 
Ex. State, RICC2 
C2v symmetry, CC2 excitation energy 
(H2O)40, MP2 energy

819 
832 
120 
760 / 631G* 
Energy, RIMP2 
no symmetry, (RI) MP2 energy 
Cd10Me, geometry opt

 
549 
126 
1400 / SVP+SV(P) 
Opt, RIDFT 
T symmetry, SVP for Cd and Se and SV(P) for P,C,H , geometry opt RIDFT (BP86), 25 cycles 
PdComplex

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