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8.12 Built-In ECPs

8.12.3 Examples

(December 20, 2021)

Example 8.6  Computing the HF/fit-LANL2DZ energy of AgCl at a bond length of 2.4 Å.

$molecule
   0  1
   Ag
   Cl  Ag  r

   r  =  2.4
$end

$rem
   METHOD   hf           Hartree-Fock calculation
   ECP      fit-lanl2dz  Using the Hay-Wadt ECP
   BASIS   lanl2dz       And the matching basis set
$end

View output

Example 8.7  Computing the single point energy of HI with B3LYP/def2-SV(P) (using def2-ECP for I).

$molecule
   0 1
   H    0.0    0.0    0.0
   I    0.0    0.0    1.5
$end

$rem
   METHOD           b3lyp
   BASIS            def2-sv(p)
   ECP              def2-ecp
   SYMMETRY         false
   SYM_IGNORE       true
   THRESH           14
   SCF_CONVERGENCE  8
$end

View output

Example 8.8  Optimization of the structure of Se8 using HF/fit-LANL2DZ, followed by a single-point energy calculation at the MP2/fit-LANL2DZ level.

$molecule
   0  1
   x1
   x2   x1  xx
   Se1  x1  sx  x2  90.
   Se2  x1  sx  x2  90.  Se1  90.
   Se3  x1  sx  x2  90.  Se2  90.
   Se4  x1  sx  x2  90.  Se3  90.
   Se5  x2  sx  x1  90.  Se1  45.
   Se6  x2  sx  x1  90.  Se5  90.
   Se7  x2  sx  x1  90.  Se6  90.
   Se8  x2  sx  x1  90.  Se7  90.

   xx = 1.2
   sx = 2.8
$end

$rem
   JOBTYPE    opt
   METHOD     hf
   ECP        fit-lanl2dz
   BASIS         lanl2dz
$end

@@@

$molecule
   read
$end

$rem
   METHOD        mp2       MP2 correlation energy
   ECP           fit-lanl2dz   Hay-Wadt ECP and basis
   BASIS         lanl2dz
   SCF_GUESS     read      Read in the MOs
$end

View output

Example 8.9  Computing the HF geometry of CdBr2 using the Stuttgart relativistic ECPs. The small-core ECP and basis are employed on the Cd atom and the large-core ECP and basis on the Br atoms.

$molecule
   0  1
   Cd
   Br1  Cd  r
   Br2  Cd  r  Br1  180.0

   r = 2.4
$end

$rem
   JOBTYPE    opt   Geometry optimization
   METHOD     hf    Hartree-Fock theory
   ECP        gen   Combine ECPs
   BASIS      gen   Combine basis sets
   PURECART   1     Use pure d functions
$end

$ecp
   Cd
   srsc
   ****
   Br
   srlc
   ****
$end

$basis
   Cd
   srsc
   ****
   Br
   srlc
   ****
$end

View output