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QA update

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This commit is contained in:
Karol Kowalski 2014-09-05 19:58:32 +00:00
parent bdd188c2eb
commit 3093b3efd0
2 changed files with 1167 additions and 0 deletions
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68
QA/tests/tce_cr_eomccsd_t_xmem/tce_cr_eomccsd_t_xmem.nw Normal file
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start tce_cr_eomccsd_t_xmem
echo
##memory 3500 mb
geometry units bohr
symmetry c1
O 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 -2.0473224350 -1.2595211660
O 0.0000000000 2.0473224350 -1.2595211660
end
BASIS spherical
O S
10662.285000000 0.00079900
1599.709700000 0.00615300
364.725260000 0.03115700
103.651790000 0.11559600
33.905805000 0.30155200
O S
12.287469000 0.44487000
4.756805000 0.24317200
O S
1.004271000 1.00000000
O S
0.300686000 1.00000000
O S
0.090030000 1.00000000
O P
34.856463000 0.01564800
7.843131000 0.09819700
2.306249000 0.30776800
0.723164000 0.49247000
O P
0.214882000 1.00000000
O P
0.063850000 1.00000000
O D
2.306200000 0.20270000
0.723200000 0.57910000
O D
0.214900000 0.78545000
0.063900000 0.53387000
END
scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end
tce
freeze atomic
creomsd(t)
2eorb
2emet 13
tilesize 30
attilesize 40
thresh 1.0d-6
nroots 2
end
set tce:xmem 50
task tce energy

1099
QA/tests/tce_cr_eomccsd_t_xmem/tce_cr_eomccsd_t_xmem.out Normal file
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