In certain cases, the cluster of molecules generated radially will be impractical due to the packing of the crystal. For example it may need to include a large number of distant molecules to also include a certain nearest neighbour molecule. In those cases a shell file can be manually edited in the user’s favourite chemistry visualisation software to remove extra molecules. In that case a target shell file can be supplied which will be used to generate rl and ml . Be extra careful that the central molecule has the correct orientation with respect to your generated cluster. It is recommended to use the shell file from a large radius calculation and manually strip it down to only the nearest neighbour molecules.
If you are using different binaries for Gaussian or Ewald, change accordingly.
1.2 Common pitfall
It is crucial that you match the population analysis from the low level charges to the low level of theory in order to properly cancel out the electrostatic intreactions from rl . The choice of high level charges is more subtle but consistency would have you use the same level of theory as in mh .
The –filluc keyword is crucial otherwise you will end up with an asymmetric unit of the cell.
2.4 Primitive template files
3 Running the calculation
- A .xyz file of a unit cell
- A config
- A file containing the high level embedding charges
- A file containting the low level embedding charges
- A set of *.template files for mh , ml and rl ( mg too for MECI search)
For Molcas RASCF, prepare an input file in the directory called molcas.input with geom.xyz as the coordinate. To add point charges, use in &GATEWAY :
Framework for Molecular Aggregate Excitation . Contribute to Crespo-Otero-group/fromage development by creating an account on GitHub.