Crystal Engineering on Organic Pigments

Lattice energy minimizations (CRYSCA)
Molecular
geometry
Global minimum
<strong>Crystal</strong> symmetry
Space group
Site symmetry
Start: 1000 - 100000 random crystal structures
Random values for: Lattice parameters (if not known)
Position of the molecules
Orientation of the molecules
Intramolecular degrees of freedom
"Predicted
crystal structure"
Minimization of the lattice energy
Simultaneous optimization of all parameters
Additional informations, e.g.
Lattice params. from indexing
Electron diffraction data
Spectroscopic data
Other minima with low energies Local minima
Other possible
polymorphic forms
with higher
energies