qmspeedtest

Quantum Chemistry speed test. Note that it must only use a single CPU. And please, no Gaussian results.

Baoilleach's results

Machine: Intel(R) Core(TM) i7-2600 CPU @ 3.40GHz running 64-bit Centos 6.3

Fancy compiler or maths libraries used when compiling: None (system gcc, blas, lapack)

HF

QM Package	Time (min)	Steps	per step	Total E	HOMO	LUMO
erkale r1013	810	90	9	-644.67570139	-0.353712	0.074269
NWChem 6.3	8.5	19	0.4	-644.67570661	-0.3536105	0.07435040

B3LYP

QM Package	Time (min)	Steps	per step	Total E	HOMO	LUMO
erkale r1013	933	58	16.1	-648.49566820	-0.260899	-0.064457
NWChem 6.3	17.0	19	0.9	-648.49569450	-0.2605941	-0.06439398

Karol Langner's results

Machine: Intel Xeon X5650 @2.67 GHz

Fancy compiler or maths libraries used when compiling: Intel libraries in some cases

HF

QM Package	Time (min)	Steps	per step	Total E	HOMO	LUMO
Dalton 2011.0	31	25	1.24	-644.675706219317	-0.35364617	0.07433145
GAMESS-US 1 May 2013 (R1)	6.8	30	0.23	-644.6757056212	-0.3536	0.0744
Molpro 2012.1	10	11	0.87	-644.675705246874	-0.2605703	-0.074348
NWChem 6.3 (2013-05-28)	14	19	0.73	-644.67570661	-0.3536105	0.07435040
Orca 2.9.1	19	6	3.17	-644.67570604	-0.353622	0.074344

B3LYP

QM Package	Time (min)	Steps	per step	Total E	HOMO	LUMO
Dalton 2011.0	95	23	3.65	-648.1465177870	-0.25713095	-0.06101129
GAMESS-US 1 May 2013 (R1)	93	41	2.27	-648.1465175955	-0.2567	-0.0607
Molpro 2012.1	45	23	1.93	-648.495787701911	-0.260808	-0.064559
NWChem 6.3 (2013-05-28)	42	26	1.6	-648.49569417	-0.2605703	-0.061160
Orca 2.9.1	26	8	3.25	-648.49562135	-0.260530	-0.064412

MY NAME HERE's results

Machine: Description of one CPU and the OS

Fancy compiler or maths libraries used when compiling: Intel compiler? MKL?

HF

QM Package	Time (min)	Steps	per step	Total E	HOMO	LUMO

B3LYP

QM Package	Time (min)	Steps	per step	Total E	HOMO	LUMO