.. _benchmark:

Benchmark data
**************

.. ========= =========================
.. ========= =========================
.. CPU         Intel i5 @ 3.1 GB
.. Memory      16 GB DDR3 @ 1333 MHz
.. OS          Debian 6.0
.. BLAS        MKL 10.3
.. Compiler    gcc-4.4
.. ========= =========================
.. 
.. N2, on 1 CPU core:
.. 
.. ================ ========= =============
..  Basis            cc-pVTZ   ANO-Roos-TZ
.. ================ ========= =============
..  HF               0.31 s    3.10 s
..  density fit HF   0.96 s    1.58 s
..  B3LYP            1.12 s    4.32 s
..  MP2              0.05 s    0.24 s
..  CASSCF(4,4)      0.50 s    2.24 s
..  CCSD             1.61 s    7.87 s
.. ================ ========= =============
.. 
.. Benzene, on 1 CPU core:

========= ==============================
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
================ ========= ========= =========