pentacene_ccsdt.nw

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