Basis set superposition error

The basis set superposition error (BSSE) can be estimated by performing subsystem calculations using ghost atoms which carry basis sets of the full system.

This tutorial describes how to use ghost atoms in DIRAC and how to avoid certain pitfalls when working with ghost centers.

Definition of ghost atoms

In order to replace a real atom by its ghost atom, it is sufficient to replace the charge by zero charge. It is recommended to also change the name of the atom. Note that you have to give the ghost atom basis explicitly. For instance, the input for a ghost atom with a contracted oxygen aug-cc-pVDZ basis could be given by the following molecule file:

        0.    1
Gh      .0000000000        0.0000000000        -.2249058930
LARGE EXPLICIT  3    1    1    1
# s functions
f  10    4
  11720.0000000  0.00071000 -0.00016000  0.00000000  0.00000000
   1759.0000000  0.00547000 -0.00126300  0.00000000  0.00000000
    400.8000000  0.02783700 -0.00626700  0.00000000  0.00000000
    113.7000000  0.10480000 -0.02571600  0.00000000  0.00000000
     37.0300000  0.28306200 -0.07092400  0.00000000  0.00000000
     13.2700000  0.44871900 -0.16541100  0.00000000  0.00000000
      5.0250000  0.27095200 -0.11695500  0.00000000  0.00000000
      1.0130000  0.01545800  0.55736800  0.00000000  0.00000000
      0.3023000 -0.00258500  0.57275900  1.00000000  0.00000000
      0.0789600  0.00000000  0.00000000  0.00000000  1.00000000
# p functions
f   5    3
     17.7000000  0.04301800  0.00000000  0.00000000
      3.8540000  0.22891300  0.00000000  0.00000000
      1.0460000  0.50872800  0.00000000  0.00000000
      0.2753000  0.46053100  1.00000000  0.00000000
      0.0685600  0.00000000  0.00000000  1.00000000
# d functions
f   2    2
      1.1850000  1.00000000  0.00000000
      0.3320000  0.00000000  1.00000000

DFT grid

When you replace an atom by a ghost atom the DFT grid will change. In order to use the same grid for both the full system and the subsystem with ghost atoms, you can export the DFT grid of the full system by copying the file “numerical_grid” from the scratch directory, and import this grid back into the calculation with ghost atoms:

**GRID
.IMPORT
numerical_grid

Make sure to copy the grid file from/to the working directory by using:

pam ... --get=numerical_grid ...

and:

pam ... --copy=numerical_grid ...

Symmetry recognition

If you leave the symmetry text in the molecule specification blank, DIRAC will try to evaluate the symmetry of the system automatically. Note that the symmetry recognition uses the atom types and coordinates but not the respective basis sets. This means that if you use ghost atoms with different basis sets, you should give the symmetry explicitly or check the symmetry recognized by DIRAC.