comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 14:15:30 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

new test case

Browse source
This commit is contained in:
Niri Govind 2016-09-28 22:54:11 +00:00
parent d57095244e
commit e62e7a4fbe
2 changed files with 2923 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

127
QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.nw Normal file
View file

@ -0,0 +1,127 @@
echo
start au-sarc-zora-mp
geometry noautoz units angstrom
Au 0.00000000 0.00000000 0.000000
end
basis spherical
#BASIS SET: (22s,15p,11d,6f) -> [17s,11p,8d,3f]
Au S
1733435.947505000 0.0590807322
770415.9766690000 -0.0134645875
342407.1007420000 0.1266921940
152180.9336630000 0.0917367275
67635.9705170000 0.3301931428
30060.4313410000 0.5348469165
Au S
13360.1917070000 1.0000000
Au S
5937.8629810000 1.0000000
Au S
2639.0502140000 1.0000000
Au S
1172.9112060000 1.0000000
Au S
521.2938690000 1.0000000
Au S
231.6861640000 1.0000000
Au S
102.9716290000 1.0000000
Au S
45.7651680000 1.0000000
Au S
20.3400750000 1.0000000
Au S
9.0400330000 1.0000000
Au S
4.0177930000 1.0000000
Au S
1.7856860000 1.0000000
Au S
0.7936380000 1.0000000
Au S
0.3527280000 1.0000000
Au S
0.1567680000 1.0000000
Au S
0.0696750000 1.0000000
Au P
24294.8435030000 0.0115872041
9717.9374010000 0.0172539241
3887.1749600000 0.0814517242
1554.8699840000 0.2530078514
621.9479940000 0.7393090162
Au P
248.7791970000 1.0000000
Au P
99.5116790000 1.0000000
Au P
39.8046720000 1.0000000
Au P
15.9218690000 1.0000000
Au P
6.3687470000 1.0000000
Au P
2.5474990000 1.0000000
Au P
1.0190000000 1.0000000
Au P
0.4076000000 1.0000000
Au P
0.1630400000 1.0000000
Au P
0.0652160000 1.0000000
Au D
1869.1275770000 0.0077089561
679.6827550000 0.0438603813
247.1573660000 0.2453386745
89.8754060000 0.8060134198
Au D
32.6819660000 1.0000000
Au D
11.8843510000 1.0000000
Au D
4.3215820000 1.0000000
Au D
1.5714840000 1.0000000
Au D
0.5714490000 1.0000000
Au D
0.2078000000 1.0000000
Au D
0.0755630000 1.0000000
Au F
90.8433260000 0.0605345523
30.2811090000 0.2901111191
10.0937030000 0.5690283920
3.3645680000 0.3777374345
Au F
1.1215230000 1.0000000
Au F
0.3738410000 1.0000000
end
set dft:no_prune T
set dft:job_grid_acc 1d-20
set dft:tol_rho 1d-30
dft
mult 2
grid lebedev Au 350 10
xc b3lyp
maxiter 100
end
driver
maxiter 100
end
relativistic
zora on
zora:cutoff 1d-30
# use model potential modbas.4c
modelpotential 1
end
task dft

2796
QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.out Normal file
View file

File diff suppressed because it is too large Load diff