Differences
This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
molecular_geometry [2023/06/01 13:37] – peterk | molecular_geometry [2024/01/08 13:24] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 321: | Line 321: | ||
'' | '' | ||
- | Without any options, this will calculate the ghost-orbital corrections to dimer interaction energies using the last energy calculation to define the dimer and the methods to be used. First of all, the molecule is automatically partitioned into fragments. This is done by assigning all interatomic distances as either intra- or intermolecular, | + | Without any options, this will calculate the ghost-orbital corrections to dimer interaction energies using the last energy calculation to define the dimer and the methods to be used. First of all, the molecule is automatically partitioned into fragments. This is done by assigning all interatomic distances as either intra- or intermolecular, |
The counterpoise procedure performs four calculations. For each of the identified monomers, it calculates the energy at the dimer geometry using first the dimer basis set, and secondly just the basis functions tied to the monomer atoms. The difference between these, the counterpoise correction, is reported, and added to the previously-calculated dimer energy. | The counterpoise procedure performs four calculations. For each of the identified monomers, it calculates the energy at the dimer geometry using first the dimer basis set, and secondly just the basis functions tied to the monomer atoms. The difference between these, the counterpoise correction, is reported, and added to the previously-calculated dimer energy. |