MOLEBSSE
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I am sorry for the ignorant question:
what is the purpose of MOLEBSSE keyword (I mean I know what is the purpose, I am confused about its usability)? I am running a classical CRYSTAL and MOLECULE calculation (extracted from CRYSTAL at crystalline geometry) and the same MOLECULE extracted from crystal and optimized to calculate the formation energy (E(crystal)-n*E(molecule)) and strain energy (E(molecule in crystalline geometry)-E(optimized molecule)). For the fully optimized molecule (to get lattice or cohesive energy) I extract the unit with the keyword MOLECULE the molecule that composes the crystal, and optimize it. No MOLEBSSE needed here.
BUt then I would also like to see this "strain" energy, e.g. how much that molecule reorganizes from the crystalline geometry during optimization in a gas phase. But for that, I can again do single point with MOLECULE extraction from a crystal, compare that with fully optimized molecule and I am done. MOLECULE keyword generates a single molecule in gas phase. There are no neighboring molecules (that would contribute their basis sets which can be corrected with BSSE) when one uses MOLECULE keyword. So why have MOLEBSSE here? I knew why but I somehow lost it when I was thinking about it, sorry
Jonas
