benchmark nwchem CH4 C2H6

To get an impression how fast i can expect results from calculations with different basis sets and molecule sizes i calculated methane (CH4) and ethane (C2H6) using the standard basis sets delivered with nwchem for ubuntu.The basis sets which did not lead to a proper result (here meaning exit status [ES] !=0) where skipped.

The result is a table, listing the basis sets ordered by calculation time. In this calculations I did not care about accuracy. If an basis set exited with ES > 0 with C1, it was rejected (this list).

Setup

All calculations where performed on a standard PC (Intel core i5, 8GB RAM, SSD) and a standard Ubuntu installation (14.04, only standard packages: NWchem 6.3, mpirun, python 2.7 (as wrapper script)).

I created the nwchem input files using a python script to piece the ihe input file togeather. An example of the input file is given below.

Result

Time and the corresponding basis set ordered by time. C1 is methane: CH4, C2 is ethane: C2H6. The input coordinates are given in the sample input file. ES stands for Exit status. The calculationtimes with ES > 0 should be ignored.

  • 0: calculation ended successfully
  • 2: calculation aborded by user
  • ES > 2: error code from nwchem.

 

C1 C2
basis set Time Time ES Time Time ES
[sec] [min] [sec] [min/h]
3-21gsp 2,26 0 2,40 0
3-21gsp 2,27 0 2,40 0
sto-3g 2,27 0 2,39 0
ahlrichs_vdz 2,28 0 2,52 0
sto-2g 2,29 0 2,44 0
ahlrichs_vdz 2,29 0 2,52 0
6-31g 2,30 0 2,54 0
4-22gsp 2,30 0 2,52 0
4-22gsp 2,30 0 2,52 0
midi! 2,32 0 2,52 0
6-31++g 2,32 0 2,62 0
6-31g 2,32 0 2,54 0
6-31++g 2,33 0 2,62 0
3-21g 2,33 0 2,52 0
pc-0 2,33 0 3,01 0
aug-pc-0 2,34 0 2,51 0
4-31g 2,34 0 2,49 0
3-21++g 2,34 0 2,52 0
ahlrichs_vtz 2,34 0 2,70 0
crenbl_ecp 2,35 0 3,03 0
6-311g 2,35 0 2,56 0
sto-6g 2,35 0 2,59 0
lanl2dz_ecp 2,36 0 2,61 0
pcj-0 2,36 0 2,50 0
ahlrichs_pvdz 2,36 0 2,63 0
4-31g 2,36 0 2,49 0
gamess_vtz 2,36 0 2,64 0
6-311g 2,37 0 2,56 0
sbkjc_vdz_ecp 2,37 0 2,52 0
ahlrichs_vtz 2,38 0 2,70 0
ahlrichs_pvdz 2,38 0 2,63 0
def2-svp 2,38 0 3,04 0
dgauss_a1_dft_exchange_fitting 2,43 0 3,41 0
cc-pvdz-dk 2,43 0 2,85 0
pcs-1 2,43 0 2,81 0
gamess_pvtz 2,44 0 3,04 0
lanl2dzdp_ecp 2,44 0 2,82 0
iglo-ii 2,44 0 2,88 0
dgauss_a1_dft_coulomb_fitting 2,44 0 3,13 0
maug-cc-pvdz 2,46 0 3,03 0
pc-1 2,46 0 2,75 0
chipman_dzp_+_diffuse 2,48 0 3,64 0
ccemd-2 2,48 0 3,46 0
aug-cc-pvdz-dk 2,49 0 4,37 0
aug-cc-pvdz-dk 2,50 0 4,37 0
coemd-2 2,51 0 3,39 0
def2-svpd 2,52 0 3,37 0
demon_coulomb_fitting 2,54 0 3,73 0
aug-pc-1 2,54 0 3,81 0
z3pol 2,56 0 3,85 0
pcj-1 2,57 0 3,75 0
def2-tzvp 2,58 0 3,88 0
cc-pvdz-f12 2,63 0 4,54 0
sadlej_pvtz 2,64 0 4,67 0
pcemd-3 2,66 0 4,34 0
aug-pcs-1 2,66 0 4,21 0
pcs-0 2,67 0 2,78 0
mg3s 2,71 0 5,56 0
aug-pcs-0 2,71 0 3,58 0
iglo-iii 2,71 0 5,31 0
pcemd-2 2,76 0 3,12 0
aug-cc-pvdz 2,78 0 3,97 0
cc-pvdz 2,80 0 3,16 0
aug-pcj-0 2,81 0 4,17 0
dgauss_a2_dft_coulomb_fitting 2,88 0 6,59 0
dgauss_a2_dft_exchange_fitting 2,88 0 7,60 0
aug-pcj-1 2,95 0 8,21 0
pc-2 2,96 0 6,16 0
def2-tzvpd 2,98 0 5,51 0
def2-tzvpp 2,98 0 6,87 0
pcs-2 2,99 0 7,00 0
cc-pvtz-dk 3,02 0 6,99 0
aug-cc-pvdz 3,02 0 3,97 0
ahlrichs_coulomb_fitting 3,03 0 7,85 0
ahlrichs_coulomb_fitting 3,03 0 7,85 0
maug-cc-pvtz 3,07 0 9,76 0
d-aug-cc-pvdz 3,08 0 7,25 0
cc-pvtz 3,35 0 7,08 0
ccj-pvdz 3,39 0 3,91 0
def2-tzvppd 3,53 0 11,09 0
cc-pvdz-ri 3,60 0 15,46 0
weigend_coulomb_fitting 3,67 0 14,28 0
coemd-3 3,83 0 21,05 0
cc-pvtz-f12 4,51 0 24,73 0
aug-cc-pvtz-j 4,79 0 24,95 0
ccj-pvtz 4,86 0 23,08 0
pcj-2 5,13 0 24,06 0
aug-cc-pvtz 5,16 0 32,20 0
aug-cc-pvtz-dk 5,27 0 32,23 0
aug-pc-2 5,38 0 31,54 0
aug-pcs-2 5,67 0 37,55 0
pcemd-4 6,48 0 45,99 0
coemd-4 8,91 0 82,29 0
ugbs 9,14 0 51,81 0
ccemd-3 9,73 0 84,24 0
def2-qzvpp 10,30 0 38,35 35072
def2-qzvp 10,41 0 36,32 35072
cc-pvqz 10,53 0 98,83 1,65 35072
cc-pvqz-dk 10,70 0 34,90 0,58 35072
maug-cc-pvqz 11,56 0 43,11 0,72 35072
d-aug-cc-pvtz 12,34 0 40,96 0,68 35072
roos_augmented_double_zeta_ano 12,83 0 75,63 1,26 0
roos_augmented_double_zeta_ano 12,94 0 75,63 1,26 0
aug-pcj-2 13,31 0 204,13 3,40 0
def2-qzvppd 13,94 0 229,82 3,83 0
def2-qzvpd 14,33 0 239,02 3,98 0
pc-3 15,87 0 262,24 4,37 0
cc-pvtz-ri 16,83 0 220,50 3,68 0
pcs-3 17,43 0 301,92 5,03 0
un-pcemd-ref 18,58 0 224,26 3,74 0
ccj-pvqz 21,44 0 272,78 4,55 0
coemd-ref 24,23 0 338,79 5,65 0
cc-pvdz-fit2-1 24,29 0 345,46 5,76 0
cc-pvqz-f12 25,70 0 376,90 6,28 0
pcj-3 32,56 0 575,61 9,59 0
aug-cc-pvqz 45,80 0 852,40 14,21 0
aug-cc-pvqz-dk 47,49 0 838,88 13,98 0
aug-cc-pvqz 51,75 0 852,40 14,21 0
aug-pc-3 61,14 0 3756,60 62,61 0
aug-pcs-3 70,09 1,17 0 1469,27 24,49 0
un-ccemd-ref 74,86 1,25 0 1278,84 21,31 0
roos_augmented_triple_zeta_ano 104,18 1,74 0 1023,43 17,06 0
roos_augmented_triple_zeta_ano 104,57 1,74 0 1023,43 17,06 0
d-aug-cc-pvqz 186,12 3,10 0 2768,36 46,14 0
ccj-pv5z 252,39 4,21 0 2457,91 40,97 0
cc-pvqz-ri 259,60 4,33 0 2743,30 45,72 0
pc-4 278,22 4,64 0 2835,78 47,26 0
pcs-4 303,26 5,05 0 3081,16 51,35 0
cc-pvtz-fit2-1 303,67 5,06 0 3191,75 53,20 0
nasa_ames_ano 362,94 6,05 0 3381,52 56,36 35072
nasa_ames_ano 363,10 6,05 0 3381,52 56,36 35072
pcj-4 433,77 7,23 0 4419,15 1,23 h 65280
aug-cc-pv5z-dk 798,90 13,31 0 11038,60 3,07 h 65280
aug-cc-pv5z 801,39 13,36 0 11033,70 3,06 h 65280
aug-cc-pv5z-dk 814,62 13,58 0 11038,60 3,07 h 65280
aug-pc-4 1102,37 18,37 0 15824,68 4,40 h 65280
aug-pcs-4 1141,76 19,03 0 9129,65 2,54 h 2
aug-pcj-4 1484,55 24,74 0 21779,57 6,05 h 65280
d-aug-cc-pv5z 2382,42 39,71 0 41165,98 11,43 h 65280

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Python Wrapper Script

The input file for NWchem is written by a wrapper script shown below.

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nwchem input file

Example of a C2H6 input file generated my the wrapper script.

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Appendix

Skipped basis sets

As these basis sets lead to an exit status > 0  using C1 as molecule, they where rejected in this study.

aug-pcj-3
cc-pv5z
cc-pv5z-dk
3-21++gs
3-21gs
3-21gs_polarization
3-21gs_polarization
6-31++gs
6-31++gs
6-31++gss
6-31++gss
6-31+gs
6-31+gs
6-311++g2d_2p
6-311++g2d_2p
6-311++g3df_3pd
6-311++g3df_3pd
6-311++gss
6-311++gss
6-311+gs
6-311+gs
6-311g2df_2pd
6-311g2df_2pd
6-311gs
6-311gs
6-311gs_polarization
6-311gs_polarization
6-311gss
6-311gss
6-311gss_polarization
6-311gss_polarization
6-31g-blaudeau
6-31g-blaudeau
6-31g3df_3pd
6-31g3df_3pd
6-31gs
6-31gs
6-31gs_polarization
6-31gs_polarization
6-31gs-blaudeau
6-31gs-blaudeau
6-31gss
6-31gss
6-31gss_polarization
6-31gss_polarization
ahlrichs_polarization
ahlrichs_polarization
ahlrichs_tzv
ahlrichs_tzv
apr-cc-pvq+dz
apr-cc-pvq+dz
aug-cc-pcv5z
aug-cc-pcv5z
aug-cc-pcvdz
aug-cc-pcvdz
aug-cc-pcvqz
aug-cc-pcvqz
aug-cc-pcvt+dz
aug-cc-pcvt+dz
aug-cc-pcvtz
aug-cc-pcvtz
aug-cc-pv5+dz
aug-cc-pv5+dz
aug-cc-pv5+dz_diffuse
aug-cc-pv5+dz_diffuse
aug-cc-pv5z
aug-cc-pv5z_diffuse
aug-cc-pv5z_diffuse
aug-cc-pv5z_optri
aug-cc-pv5z_optri
aug-cc-pv5z-dk_diffuse
aug-cc-pv5z-dk_diffuse
aug-cc-pv5z-pp
aug-cc-pv5z-pp
aug-cc-pv5z-pp_diffuse
aug-cc-pv5z-pp_diffuse
aug-cc-pv5z-pp_mp2_fitting
aug-cc-pv5z-pp_mp2_fitting
aug-cc-pv5z-pp_optri
aug-cc-pv5z-pp_optri
aug-cc-pv5z-pp-ri_diffuse
aug-cc-pv5z-pp-ri_diffuse
aug-cc-pv5z-ri_diffuse
aug-cc-pv5z-ri_diffuse
aug-cc-pv6+dz
aug-cc-pv6+dz
aug-cc-pv6+dz_diffuse
aug-cc-pv6+dz_diffuse
aug-cc-pv6z
aug-cc-pv6z
aug-cc-pv6z_diffuse
aug-cc-pv6z_diffuse
aug-cc-pv6z-ri_diffuse
aug-cc-pv6z-ri_diffuse
aug-cc-pvd+dz
aug-cc-pvd+dz
aug-cc-pvd+dz_diffuse
aug-cc-pvd+dz_diffuse
aug-cc-pvdz_diffuse
aug-cc-pvdz_diffuse
aug-cc-pvdz_optri
aug-cc-pvdz_optri
aug-cc-pvdz-dk_diffuse
aug-cc-pvdz-dk_diffuse
aug-cc-pvdz-pp
aug-cc-pvdz-pp
aug-cc-pvdz-pp_diffuse
aug-cc-pvdz-pp_diffuse
aug-cc-pvdz-pp_mp2_fitting
aug-cc-pvdz-pp_mp2_fitting
aug-cc-pvdz-pp_optri
aug-cc-pvdz-pp_optri
aug-cc-pvdz-pp-ri_diffuse
aug-cc-pvdz-pp-ri_diffuse
aug-cc-pvdz-ri_diffuse
aug-cc-pvdz-ri_diffuse
aug-cc-pvq+dz
aug-cc-pvq+dz
aug-cc-pvq+dz_diffuse
aug-cc-pvq+dz_diffuse
aug-cc-pvqz_diffuse
aug-cc-pvqz_diffuse
aug-cc-pvqz_optri
aug-cc-pvqz-dk_diffuse
aug-cc-pvqz-pp
aug-cc-pvqz-pp_diffuse
aug-cc-pvqz-pp_mp2_fitting
aug-cc-pvqz-pp_optri
aug-cc-pvqz-pp-ri_diffuse
aug-cc-pvqz-ri_diffuse
aug-cc-pvt+dz
aug-cc-pvt+dz_diffuse
aug-cc-pvtz_diffuse
aug-cc-pvtz_mp2_fitting
aug-cc-pvtz_optri
aug-cc-pvtz-dk_diffuse
aug-cc-pvtz-pp
aug-cc-pvtz-pp_diffuse
aug-cc-pvtz-pp_mp2_fitting
aug-cc-pvtz-pp_optri
aug-cc-pvtz-pp-ri_diffuse
aug-cc-pvtz-ri_diffuse
aug-cc-pwcv5z
aug-cc-pwcv5z-dk
aug-cc-pwcv5z-nr
aug-cc-pwcv5z-pp_optri
aug-cc-pwcvdz
aug-cc-pwcvdz-pp_optri
aug-cc-pwcvqz
aug-cc-pwcvqz-dk
aug-cc-pwcvqz-nr
aug-cc-pwcvqz-pp_optri
aug-cc-pwcvtz
aug-cc-pwcvtz-dk
aug-cc-pwcvtz-nr
aug-cc-pwcvtz-pp_optri
aug-mcc-pv5z
aug-mcc-pv6z
aug-mcc-pv7z
aug-mcc-pv8z
aug-mcc-pvqz
aug-mcc-pvtz
aug-pcj-0_2006
aug-pcj-1_2006
aug-pcj-2_2006
aug-pcj-3_2006
aug-pcj-4_2006
aug-pv7z
aug-pv7z_diffuse
b2_basis_set_for_zn
basis
bauschlicher_ano
bauschlicher_ano
binning_curtiss_sv
binning_curtiss_svp
binning_curtiss_vtz
binning_curtiss_vtzp
binning-curtiss_1d_polarization
binning-curtiss_df_polarization
blaudeau_polarization
cc-pcv5z
cc-pcv6z
cc-pcv6zold
cc-pcvdz
cc-pcvdz-f12
cc-pcvdz-f12_optri
cc-pcvdzold
cc-pcvqz
cc-pcvqz-f12
cc-pcvqz-f12_optri
cc-pcvqzold
cc-pcvtz
cc-pcvtz-f12
cc-pcvtz-f12_optri
cc-pcvtzold
cc-pv5+dz
cc-pv5+dz-ri
cc-pv5z-pp
cc-pv5z-pp_mp2_fitting
cc-pv5z-pp-ri
cc-pv5z-ri
cc-pv5zfi_sf_fw
cc-pv5zfi_sf_lc
cc-pv5zfi_sf_sc
cc-pv5zpt_sf_fw
cc-pv5zpt_sf_lc
cc-pv5zpt_sf_sc
cc-pv6+dz
cc-pv6+dz-ri
cc-pv6z
cc-pv6z-ri
cc-pv8z
cc-pv9z
cc-pvd+dz
cc-pvd+dz-ri
cc-pvdz-f12_optri
cc-pvdz-pp
cc-pvdz-pp_mp2_fitting
cc-pvdz-pp-ri
cc-pvdzfi_sf_fw
cc-pvdzfi_sf_lc
cc-pvdzfi_sf_sc
cc-pvdzpt_sf_fw
cc-pvdzpt_sf_lc
cc-pvdzpt_sf_sc
cc-pvdzseg-opt
cc-pvq+dz
cc-pvq+dz-ri
cc-pvqz-f12_optri
cc-pvqz-pp
cc-pvqz-pp_mp2_fitting
cc-pvqz-pp-ri
cc-pvqzfi_sf_fw
cc-pvqzfi_sf_lc
cc-pvqzfi_sf_sc
cc-pvqzpt_sf_fw
cc-pvqzpt_sf_lc
cc-pvqzpt_sf_sc
cc-pvqzseg-opt
cc-pvt+dz
cc-pvt+dz-dk
cc-pvt+dz-ri
cc-pvtz_mp2_fitting
cc-pvtz-f12_optri
cc-pvtz-pp
cc-pvtz-pp_mp2_fitting
cc-pvtz-pp-ri
cc-pvtzfi_sf_fw
cc-pvtzfi_sf_lc
cc-pvtzfi_sf_sc
cc-pvtzpt_sf_fw
cc-pvtzpt_sf_lc
cc-pvtzpt_sf_sc
cc-pvtzseg-opt
cc-pwcv5z
cc-pwcv5z_core_set
cc-pwcv5z_tight
cc-pwcv5z-dk
cc-pwcv5z-nr
cc-pwcv5z-pp
cc-pwcv5z-pp_mp2_fitting
cc-pwcv5z-ri
cc-pwcv5z-ri_tight
cc-pwcvdz
cc-pwcvdz_tight
cc-pwcvdz-pp
cc-pwcvdz-pp_mp2_fitting
cc-pwcvdz-ri
cc-pwcvdz-ri_tight
cc-pwcvqz
cc-pwcvqz_tight
cc-pwcvqz-dk
cc-pwcvqz-nr
cc-pwcvqz-pp
cc-pwcvqz-pp_mp2_fitting
cc-pwcvqz-ri
cc-pwcvqz-ri_tight
cc-pwcvtz
cc-pwcvtz_tight
cc-pwcvtz-dk
cc-pwcvtz-nr
cc-pwcvtz-pp
cc-pwcvtz-pp_mp2_fitting
cc-pwcvtz-ri
cc-pwcvtz-ri_tight
cologne_dkh2
core_valence_functions_cc-pcv5z
core_valence_functions_cc-pcv6z
core_valence_functions_cc-pcv6zold
core_valence_functions_cc-pcvdz
core_valence_functions_cc-pcvdzold
core_valence_functions_cc-pcvqz
core_valence_functions_cc-pcvqzold
core_valence_functions_cc-pcvtz
core_valence_functions_cc-pcvtzold
crenbs_ecp
cvtz
d-aug-cc-pv5z_diffuse
d-aug-cc-pv6z
d-aug-cc-pv6z_diffuse
d-aug-cc-pvdz_diffuse
d-aug-cc-pvqz_diffuse
d-aug-cc-pvtz_diffuse
def2-ecp
dhf-ecp
dhf-qzvp
dhf-qzvpp
dhf-svp
dhf-tzvp
dhf-tzvpp
dhms_polarization
dunning-hay_diffuse
dunning-hay_double_rydberg
dunning-hay_rydberg
dz_+_double_rydberg_dunning-hay
dz_+_rydberg_dunning
dz_dunning
dzp_+_diffuse_dunning
dzp_+_rydberg_dunning
dzp_dunning
dzq
dzvp_dft_orbital
dzvp2_dft_orbital
feller_misc._cvdz
feller_misc._cvqz
feller_misc._cvtz
glendening_polarization
hay_wadt_n-1_ecp
hay-wadt_mb_n+1_ecp
hay-wadt_vdz_n+1_ecp
hondo7_polarization
huzinaga_polarization
jul-cc-pvd+dz
jul-cc-pvq+dz
jul-cc-pvt+dz
jun-cc-pvd+dz
jun-cc-pvq+dz
jun-cc-pvt+dz
lanl08
lanl08+
lanl08d
lanl08f
lanl2-10s8p7d3f2g
lanl2-5s4p4d2f
lanl2-6s4p4d2f
lanl2dz+1d1f
lanl2dz+2s2p2d2f
lanl2dzdp_ecp_polarization
lanl2tz
lanl2tz+
lanl2tzf
m6-31g
m6-31gs
maug-cc-pvd+dz
maug-cc-pvq+dz
maug-cc-pvt+dz
may-cc-pvq+dz
may-cc-pvt+dz
mclean_chandler_vtz
midi_huzinaga
mini_huzinaga
mini_scaled
modified_lanl2dz
nasa_ames_ano2
nasa_ames_ano2
nasa_ames_cc-pcv5z
nasa_ames_cc-pcvqz
nasa_ames_cc-pcvtz
nasa_ames_cc-pv5z
nasa_ames_cc-pvqz
nasa_ames_cc-pvtz
partridge_uncontracted_1
partridge_uncontracted_2
partridge_uncontracted_3
partridge_uncontracted_4
pcj-0_2006
pcj-1_2006
pcj-2_2006
pcj-3_2006
pcj-4_2006
pople_2d_2p_polarization
pople_2df_2pd_polarization
pople_3df_3pd_polarization
pople-style_diffuse
psbkjc
pt_-_mdzp
pv6z
pv7z
q-aug-cc-pv5z_diffuse
q-aug-cc-pv6z_diffuse
q-aug-cc-pvdz_diffuse
q-aug-cc-pvqz_diffuse
q-aug-cc-pvtz_diffuse
qmmm_zhang_3-21g_ecp
qmmm_zhang_6-31gs_ecp
roos-ano-dz
roos-ano-dz
roos-ano-tz
roos-ano-tz
s3-21g
s3-21gs
s6-31g
s6-31gs
sarc-dkh
sarc-zora
sbkjc_ecp
sbkjc_polarized_p_2d_-_lfk
sdb_rlc_ecp
sdb-aug-cc-pvqz
sdb-aug-cc-pvqz_diffuse
sdb-aug-cc-pvtz
sdb-aug-cc-pvtz_diffuse
sdb-cc-pvqz
sdb-cc-pvtz
sto-3gs
sto-3gs_polarization
stuttgart_rlc_ecp
stuttgart_rsc_1997_ecp
stuttgart_rsc_ano_ecp
stuttgart_rsc_ano_ecp
stuttgart_rsc_ecp
stuttgart_rsc_segmented_ecp
stuttgart-koeln_mcdhf_rsc_ecp
sv_+_double_rydberg_dunning-hay
sv_+_rydberg_dunning-hay
sv_dunning-hay
svp_+_diffuse_+_rydberg
svp_+_diffuse_dunning-hay
svp_+_rydberg_dunning-hay
svp_dunning-hay
t-aug-cc-pv5z_diffuse
t-aug-cc-pv6z_diffuse
t-aug-cc-pvdz_diffuse
t-aug-cc-pvqz_diffuse
t-aug-cc-pvtz_diffuse
tz_dunning
tzvp_dft_orbital
wachters+f
wtbs

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About ralf

I studied Geology at University Erlangen and got my PhD (bio-nanotechnology) at TU Dresden. In my spare time i program simulations and tinker around with data prediction methods. Frisbee is my favorite sport and i play guitar when my friends and i meet to make some music.
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