start h2o

memory total 1000 Mb
permanent_dir ./perm

scratch_dir ./data

basis spherical
* library aug-cc-pvdz
end

scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end

md
 system h2o_opt
 cutoff 1.0 qmmm 1.0
 noshake solute
end

qmmm
mm_charges expand all
end

tce
freeze atomic
ccsd
tilesize 20
diis 5
thresh 1.0d-5
2eorb
2emet 13
nroots 2
eomsol 1
end

task tce qmmm energy


