# 8.5 Pseudopotentials and Electron Correlation

The pseudopotential package is integrated with the electron correlation package and it is therefore possible to apply any of Q-Chem’s post-Hartree-Fock methods to systems in which some of the atoms may bear pseudopotentials. Of course, the correlation energy contribution arising from core electrons that have been replaced by an ECP is *not* included. In this sense, correlation energies with ECPs are comparable to correlation energies from frozen core calculations. However, the use of ECPs effectively removes both core electrons *and* the corresponding virtual (unoccupied) orbitals.

## 8.5.1 Example

**Example 8.189** Optimization of the structure of Se using HF/LANL2DZ, followed by a single-point energy calculation at the MP2/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
JOBTYP opt
METHOD hf
ECP lanl2dz
$end
@@@
$molecule
read
$end
$rem
JOBTYP sp Single-point energy
METHOD mp2 MP2 correlation energy
ECP lanl2dz Hay-Wadt ECP and basis
SCF_GUESS read Read in the MOs
$end