5. BenchmarkΒΆ

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