6.9 Resolution-of-the-identity MP3

6.9.2 Examples

(June 30, 2021)

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
   SYMMETRY          false
$end

View output

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
   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
   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

View output

Example 6.25  Scaled RI-MP3 (RI-MP2.8) with κ-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
   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
   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  ! 0.8
$end

View output