Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

example for canonical CCSD(T) calculation with ORCA

# water in B3LYP-D3/6-31G(d) geometry
# canonical CCSD(T)/cc-pVDZ SP
! CCSD(T) cc-pVDZ VeryTightSCF CONV
%pal
nprocs 4
end
%maxcore 16000
* xyz 0 1
O  0.000000  0.000000  0.119741
H  0.000000  0.761608   -0.478965
H  0.000000  -0.761608  -0.478965
*