Example 6.26 A series of jobs evaluating the correlation energy (with core orbitals frozen) of the ground state of the NH radical with three methods of coupled-cluster singles and doubles type: CCSD itself, CC2, OD, and QCCD.
$molecule 0 2 N H1 N 1.02805 H2 N 1.02805 H1 103.34 $end $rem METHOD ccsd BASIS 6-31g* N_FROZEN_CORE fc $end @@@ $molecule read $end $rem METHOD cc2 BASIS 6-31g* N_FROZEN_CORE fc $end @@@ $molecule read $end $rem METHOD od BASIS 6-31g* N_FROZEN_CORE fc $end @@@ $molecule read $end $rem METHOD qccd BASIS 6-31g* N_FROZEN_CORE fc $end
Example 6.27 A job for single point CCSDT energy of water with (core orbitals frozen)
$molecule 0 1 O H 1 R1 H 1 R1 2 A R1=1.0 A=104.0 $end $rem BASIS = cc-pVDZ METHOD = CCSDT N_FROZEN_CORE FC $end
Example 6.28 A job evaluating CCSD energy of water using RI-CCSD
$molecule 0 1 O H1 O OH H2 O OH H1 HOH OH = 0.947 HOH = 105.5 $end $rem METHOD ccsd BASIS aug-cc-pvdz AUX_BASIS rimp2-aug-cc-pvdz $end
Example 6.29 A job evaluating the RI-CC2 energy of water
$molecule 0 1 O H1 O OH H2 O OH H1 HOH OH = 0.947 HOH = 105.5 $end $rem METHOD cc2 BASIS aug-cc-pvdz AUX_BASIS rimp2-aug-cc-pvdz $end
Example 6.30 A job evaluating CCSD energy of water using CD-CCSD (tolerance = )
$molecule 0 1 O H1 O OH H2 O OH H1 HOH OH = 0.947 HOH = 105.5 $end $rem METHOD ccsd BASIS aug-cc-pvdz CHOLESKY_TOL 3 $end
Example 6.31 A job evaluating CCSD energy of water using CD-CCSD (tolerance = ) with FNO
$molecule 0 1 O H1 O OH H2 O OH H1 HOH OH = 0.947 HOH = 105.5 $end $rem METHOD ccsd BASIS aug-cc-pvdz CHOLESKY_TOL 3 CC_FNO_THRESH 9950 $end