Benchmark data#
Platform |
|
|---|---|
CPU |
4 Intel E5-2670 @ 2.6 GB |
Memory |
64 GB DDR3 |
OS |
Custom Redhat 6.6 |
BLAS |
MKL 11.0 |
Compiler |
Intel 13.0 |
Benzene, on 16 CPU cores
Basis |
6-31G** |
cc-pVTZ |
ANO-Roos-TZ |
|---|---|---|---|
HF |
0.55 s |
5.76 s |
389.1 s |
density fit HF |
3.56 s |
7.61 s |
13.8 s |
B3LYP |
3.84 s |
11.44 s |
360.2 s |
MP2 |
0.21 s |
4.66 s |
115.9 s |
CASSCF(6,6) |
2.88 s |
34.73 s |
639.7 s |
CCSD |
18.24 s |
477.0 s |
6721 s |
C60, on 16 CPU cores
Basis |
6-31G** |
cc-pVTZ |
|---|---|---|
HF |
1291 s |
189 m |
SOSCF (newton) |
77 m |
|
density fit HF |
316.7 s |
43.3 m |
Fe(II)-porphyrin (FeC20H12N4), on 16 CPU cores
Basis |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
|---|---|---|---|
SOSCF (newton) |
193.4 s |
20.1 m |
127.1 m |
CASSCF(10,10) |
1808 s |
241 m |
|
CASSCF(11,8) |
763.8 s |
150.3 m |
1280 m |