11.7 Frozen-Density Embedding Theory

11.7.4 Examples

(June 30, 2021)

Example 11.35  Input for a FDE-HF/cc-pVDZ calculation with monomer expansion of CO embedded in one water molecule, using LDA functionals for the embedding potential.

$molecule
   0 1
--
   0 1
   C    -3.618090    1.376803   -0.020795
   O    -4.735683    1.525556    0.115023
--
   0 1
   O    -7.956372    1.485406    0.116792
   H    -6.992316    1.421133    0.177470
   H    -8.105846    2.442220    0.111599
$end

$rem
   SYM_IGNORE   = true
   METHOD       = hf
   BASIS        = cc-pvdz
   FDE          = true
   MEM_STATIC   = 1024
   MEM_TOTAL    = 2200
$end

$fde
   T_Func       TF
   X_Func       Slater
   C_Func       VWN5
   expansion    mono
   rhoB_method  HF
$end

View output

Example 11.36  Input for a superposition of molecular densities with HF/cc-pVDZ of 5 water molecules.

$rem
   METHOD        = HF
   BASIS         = cc-pvdz
   FDE           = true
   MEM_STATIC    = 1024
   MEM_TOTAL     = 4000
   SYM_IGNORE    = true
$end

$molecule
  0 1
--
  0 1
  O       8.67400    -66.68200    -88.40400
  H       8.90400    -65.96300    -89.01800
  H       9.36700    -67.38600    -88.67300
--
  0 1
  O      10.22000    -68.60400    -89.71700
  H      10.40700    -68.14800    -90.58500
  H       9.58700    -69.25100    -90.08700
--
  0 1
  O       8.20100    -70.34800    -90.56300
  H       8.40300    -71.24600    -90.20800
  H       8.75700    -70.28300    -91.32900
--
  0 1
  O       4.44400    -62.52200    -85.97300
  H       5.18300    -62.60300    -86.58400
  H       4.88700    -62.11200    -85.22800
--
  0 1
  O       5.71200    -65.65900    -83.58300
  H       5.98900    -65.59500    -84.50500
  H       4.99900    -66.31400    -83.64900
$end

$fde
   T_Func           TF
   XC_Func          PBE
   expansion        mono
   Superposition_B  true
   rhoB_method      HF
$end

View output

Example 11.37  Input for a FDE-ADC(2)/cc-pVDZ calculation in supermolecular expansion of CO embedded in one water molecule. For the embedding potential, the selected functionals are: Thomas-Fermi kinetic energy, and PBE for the exchange-correlation term.

$molecule
   0 1
--
   0 1
   C    -3.618090    1.376803   -0.020795
   O    -4.735683    1.525556    0.115023
--
   0 1
   O    -7.956372    1.485406    0.116792
   H    -6.992316    1.421133    0.177470
   H    -8.105846    2.442220    0.111599
$end

$rem
   METHOD               = adc(2)
   BASIS                = cc-pvdz
   EE_STATES            = 2
   FDE                  = true
   MEM_STATIC           = 1024
   MEM_TOTAL            = 16000
   ADC_DAVIDSON_MAXITER = 100
   ADC_DAVIDSON_CONV    = 5
   SYM_IGNORE           = true
$end

$fde
   T_Func       TF
   XC_Func      PBE
   expansion    super
   rhoB_method  HF
$end

View output