Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

example for a DLPNO-CCSD(T)

# CH3O radical in UB3LYP-D3/6-31G(d) geometry                 
# run DLPNO-CCSD(T)/cc-pVDZ single point calculation     
#
! UHF DLPNO-CCSD(T) cc-pVDZ cc-pVDZ/C VeryTightSCF TightPNO UseSym      
%pal
 nprocs 4     
end
%maxcore 4000
* xyz 0 2
O      -0.010783    0.794403    0.000000
C      -0.010783   -0.575157    0.000000
H       1.060429   -0.869456    0.000000
H      -0.454733   -1.017413    0.908922
H      -0.454733   -1.017413   -0.908922
*