tce_benene.nw

start benene


echo

memory stack   32000 mb heap 32000 mb global 32000 mb noverify

geometry units angstrom noprint
 C                  0.20718593   -0.66876032    0.00068200
 C                  1.60234593   -0.66876032    0.00068200
 C                  2.29988393    0.53899068    0.00068200
 C                  1.60222993    1.74749968   -0.00051700
 C                  0.20740493    1.74742168   -0.00099600
 C                 -0.49019607    0.53921568    0.00000000
 H                 -0.34257307   -1.62107732    0.00113200
 H                  2.15185393   -1.62127332    0.00199700
 H                  3.39956393    0.53907068    0.00131600
 H                  2.15242993    2.69964268   -0.00057600
 H                 -0.34271707    2.69970268   -0.00194900
 H                 -1.58980007    0.53939868   -0.00018000
end

basis spherical
  C library aug-cc-pvdz
  H library aug-cc-pvdz
end


tce
freeze atomic
ccsd(t)
thresh 1e-4
#io ga
tilesize 24
cuda 1
end

task tce energy