Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

cbs example for automated 3/4 extrapolation with ORCA

# water in B3LYP-D3/6-31G(d) geometry                 
# extrapolate CCSD(T) energy from SP calculations with
# cc-pVTZ and cc-pVQZ basis sets        
! CCSD(T) VeryTightSCF CONV Extrapolate(3/4,cc)    
%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
*