tce_ch4-more.nw

gistfile1.txt

start ch4

echo

memory stack   64000 mb heap 64000 mb global 64000 mb noverify

geometry units angstrom noprint
 C                 -2.15686271    0.58823529    0.00000000
 H                 -1.80020829   -0.42057472    0.00000000
 H                 -1.80018987    1.09263348    0.87365150
 H                 -1.80018987    1.09263348   -0.87365150
 H                 -3.22686271    0.58824847    0.00000000
end

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


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

task tce energy