Example 6.23 RI-MP3 with RHF orbitals applied to a water dimer.
$molecule 0 1 O -2.766559 0.187083 0.566918 H -3.696304 1.179189 -0.642507 H -3.395838 -1.509891 0.389284 O 2.587035 0.275900 -0.746442 H 3.579141 0.918407 0.633058 H 0.852266 0.311805 -0.156847 $end $rem METHOD RIMP3 BASIS cc-pvdz UNRESTRICTED false AUX_BASIS_CORR rimp2-cc-pvdz THRESH 14 INPUT_BOHR true SCF_CONVERGENCE 8 SCF_ALGORITHM gdm MAXSCF 1000 integral_symmetry false $end
Example 6.24 Scaled RI-MP3 (RI-MP2.5) with BLYP orbitals applied to the water-ammonia dimer.
$molecule 0 1 O 0.0000000000 -0.0578657100 -1.4797930300 H 0.0000000000 0.8229338400 -1.8554147400 H 0.0000000000 0.0794956700 -0.5193425300 N 0.0000000000 0.0143639400 1.4645462800 H 0.0000000000 -0.9810485700 1.6534477900 H -0.8134835100 0.3987677600 1.9293404900 H 0.8134835100 0.3987677600 1.9293404900 $end $rem METHOD blyp BASIS cc-pvdz UNRESTRICTED false THRESH 14 SCF_CONVERGENCE 8 SCF_ALGORITHM gdm MAXSCF 1000 integral_symmetry false GEN_SCFMAN true GEN_SCFMAN_FINAL true $end @@@ $molecule read $end $rem CORRELATION rimp3 BASIS cc-pvdz AUX_BASIS_CORR rimp2-cc-pvdz UNRESTRICTED false THRESH 14 SCF_CONVERGENCE 8 MAXSCF 0 SCF_GUESS read MP2_RESTART_NO_SCF true SKIP_SCFMAN true SCF_ALGORITHM diis integral_symmetry false GEN_SCFMAN false ! forces HF Fock build and energy evaluation GEN_SCFMAN_FINAL false ! forces HF Fock build and energy evaluation MP2_SCALING 1000000 ! 1.0 MP3_SCALING 500000 ! 0.5 $end
Example 6.25 Scaled RI-MP3 (RI-MP2.8) with -OOMP2 orbitals applied to the hydrogen fluoride dimer.
$molecule 0 1 H 0.0000000000 0.8026798200 1.6952932900 F 0.0000000000 -0.0459666600 1.3403481800 H 0.0000000000 -0.1204078700 -0.4908284000 F 0.0000000000 0.0097694500 -1.4042497800 $end $rem EXCHANGE hf BASIS cc-pvdz UNRESTRICTED false AUX_BASIS_CORR rimp2-cc-pvdz DO_O2 3 REGULARIZED_O2 2 REG_VARIABLE 1450 THRESH 14 SCF_CONVERGENCE 8 SCF_ALGORITHM gdm MAXSCF 1000 integral_symmetry false GEN_SCFMAN true GEN_SCFMAN_FINAL true $end @@@ $molecule read $end $rem CORRELATION rimp3 BASIS cc-pvdz UNRESTRICTED false AUX_BASIS_CORR rimp2-cc-pvdz THRESH 14 SCF_CONVERGENCE 8 MAXSCF 0 SCF_GUESS read ! read in k-OOMP2 orbitals MP2_RESTART_NO_SCF true SKIP_SCFMAN true SCF_ALGORITHM diis integral_symmetry false GEN_SCFMAN false ! forces HF Fock build and energy evaluation GEN_SCFMAN_FINAL false ! forces HF Fock build and energy evaluation MP2_SCALING 1000000 ! 1.0 MP3_SCALING 800000 ! 0.8 $end