Example 6.30 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 6.31 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 6.32 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 6.33 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 6.34 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 6.35 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
Example 6.36 A job evaluating the BWs-CC2 energy of formaldehyde with
$molecule 0 1 C 0.0000 0.0000 0.0000 O 0.0000 0.0000 -1.2195 H 0.9391 0.0000 0.5422 H -0.9391 0.0000 0.5422 $end $rem JOBTYPE SP METHOD RIBWS2 ! activate RI-BWS2 driver BASIS DEF2-SVP AUX_BASIS RIMP2-DEF2-SVP ! auxilliary basis is required SYM_IGNORE TRUE SYMMETRY FALSE $end $bws2 METHOD BWS2 ! Use BW-s2 partition EXC_METHOD CC2 ! Do a subsequent BWs-CC2 calculation ALPHA 1000 ! a = 1.0 MAX_CYCLES 50 $end
Example 6.37 A job evaluating the BWs-CC2 energy of formaldehyde using the MPR-BWs2 partitioning with and .
$molecule 0 1 C 0.0000 0.0000 0.0000 O 0.0000 0.0000 -1.2195 H 0.9391 0.0000 0.5422 H -0.9391 0.0000 0.5422 $end $rem JOBTYPE SP METHOD RIBWS2 ! activate RI-BWS2 driver BASIS DEF2-SVP AUX_BASIS RIMP2-DEF2-SVP ! auxilliary basis is required SYM_IGNORE TRUE SYMMETRY FALSE $end $bws2 METHOD MPR-BWS2 ! Use MPR-BWs2 partition EXC_METHOD CC2 ! Do a subsequent BWs-CC2 calculation MPR_A0 1000 ! A_0 = 1.0 MPR_B0 -1000 ! B_0 = -1.0 MAX_CYCLES 50 $end