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pentacene_ccsdt.nw
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start pentacene
echo
memory stack 1600 mb heap 200 mb global 2100 mb noverify
geometry units angstrom noprint
symmetry c1
C -0.7143 6.0940 -0.00
C 0.7143 6.0940 -0.00
C 0.7143 -6.0940 0.00
C -0.7143 -6.0940 0.00
C 1.4050 4.9240 -0.00
C 1.4050 -4.9240 0.00
C -1.4050 -4.9240 0.00
C -1.4050 4.9240 0.00
C 1.4027 2.4587 -0.00
C -1.4027 2.4587 0.00
C 1.4027 -2.4587 -0.00
C -1.4027 -2.4587 0.00
C 1.4032 -0.0000 -0.00
C -1.4032 0.0000 0.00
C 0.7258 1.2217 -0.00
C -0.7258 1.2217 0.00
C 0.7258 -1.2217 0.00
C -0.7258 -1.2217 0.00
C 0.7252 3.6642 -0.00
C -0.7252 3.6642 0.00
C 0.7252 -3.6642 0.00
C -0.7252 -3.6642 0.00
H -1.2428 7.0380 -0.00
H 1.2428 7.0380 -0.00
H 1.2428 -7.0380 0.00
H -1.2428 -7.0380 0.00
H 2.4878 4.9242 -0.00
H -2.4878 4.9242 0.00
H 2.4878 -4.9242 -0.00
H -2.4878 -4.9242 0.00
H 2.4862 2.4594 -0.00
H -2.4862 2.4594 0.00
H 2.4862 -2.4594 -0.00
H -2.4862 -2.4594 0.00
H 2.4866 -0.0000 -0.00
H -2.4866 0.0000 0.00
end
basis spherical noprint
H S
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
H S
0.1220000 1.0000000
H P
0.7270000 1.0000000
C S
6665.0000000 0.0006920 -0.0001460
1000.0000000 0.0053290 -0.0011540
228.0000000 0.0270770 -0.0057250
64.7100000 0.1017180 -0.0233120
21.0600000 0.2747400 -0.0639550
7.4950000 0.4485640 -0.1499810
2.7970000 0.2850740 -0.1272620
0.5215000 0.0152040 0.5445290
C S
0.1596000 1.0000000
C P
9.4390000 0.0381090
2.0020000 0.2094800
0.5456000 0.5085570
C P
0.1517000 1.0000000
C D
0.5500000 1.0000000
end
tce
freeze atomic
ccsd(t)
thresh 1e-4
io ga
tilesize 24
#cuda 1 # parameter used for GPU runs
end
task tce energy