Example 6.32 Two jobs that compare the correlation energy calculated via the standard CCSD(T) method with the new CCSD(2) approximation, both using the frozen core approximation. This requires that CC_INCL_CORE_CORR must be specified as FALSE in the CCSD(2) input.
$molecule 0 2 O H O 0.97907 $end $rem METHOD ccsd(t) BASIS cc-pvtz N_FROZEN_CORE fc $end @@@ $molecule read $end $rem METHOD ccsd(2) BASIS cc-pvtz N_FROZEN_CORE fc CC_INCL_CORE_CORR false $end
Example 6.33 Using libpt for a standard CCSD(T) calculation
$molecule 0 2 O H O 0.97907 $end $rem METHOD ccsd(t) BASIS cc-pvtz N_FROZEN_CORE fc USE_LIBPT true $end