1.. _benchmark: 2 3 4Benchmark 5********* 6 7.. ========= ========================= 8.. ========= ========================= 9.. CPU Intel i5 @ 3.1 GB 10.. Memory 16 GB DDR3 @ 1333 MHz 11.. OS Debian 6.0 12.. BLAS MKL 10.3 13.. Compiler gcc-4.4 14.. ========= ========================= 15.. 16.. N2, on 1 CPU core: 17.. 18.. ================ ========= ============= 19.. Basis cc-pVTZ ANO-Roos-TZ 20.. ================ ========= ============= 21.. HF 0.31 s 3.10 s 22.. density fit HF 0.96 s 1.58 s 23.. B3LYP 1.12 s 4.32 s 24.. MP2 0.05 s 0.24 s 25.. CASSCF(4,4) 0.50 s 2.24 s 26.. CCSD 1.61 s 7.87 s 27.. ================ ========= ============= 28.. 29.. Benzene, on 1 CPU core: 30 31========= ============================== 32Platform 33========= ============================== 34CPU 4 Intel E5-2670 @ 2.6 GB 35Memory 64 GB DDR3 36OS Custom Redhat 6.6 37BLAS MKL 11.0 38Compiler Intel 13.0 39========= ============================== 40 41Benzene, on 16 CPU cores 42 43================ ========= ========= ============= 44 Basis 6-31G** cc-pVTZ ANO-Roos-TZ 45================ ========= ========= ============= 46 HF 0.55 s 5.76 s 389.1 s 47 density fit HF 3.56 s 7.61 s 13.8 s 48 B3LYP 3.84 s 11.44 s 360.2 s 49 MP2 0.21 s 4.66 s 115.9 s 50 CASSCF(6,6) 2.88 s 34.73 s 639.7 s 51 CCSD 18.24 s 477.0 s 6721 s 52================ ========= ========= ============= 53 54C60, on 16 CPU cores 55 56================ ========= ========= 57 Basis 6-31G** cc-pVTZ 58================ ========= ========= 59 HF 1291 s 189 m 60 SOSCF (newton) 77 m 61 density fit HF 316.7 s 43.3 m 62================ ========= ========= 63 64Fe(II)-porphyrin (FeC20H12N4), on 16 CPU cores 65 66================ ========= ========= ========= 67 Basis cc-pVDZ cc-pVTZ cc-pVQZ 68================ ========= ========= ========= 69 SOSCF (newton) 193.4 s 20.1 m 127.1 m 70 CASSCF(10,10) 1808 s 241 m 71 CASSCF(11,8) 763.8 s 150.3 m 1280 m 72================ ========= ========= ========= 73 74