@Todd @Wildcat how good stories start:
**OP:** I am pretty new to the field of Ab initio calculations and would like some help through an experiment. [...] calculate the electron density at different spots (atoms) [...] find a relationship to the activity profile ... orca input line "! RKS B2PLYP TightSCF def2-SVP Grid4 MULLIKEN" [...] I tried to visualize my MeOH molecule in chemcraft as a free trial and the molecule appeared with no bonds connecting the atoms like they are hanged in space. [...]