Mod:Hunt Research Group/from chemdraw

Starting from Chemdraw

• in chemdraw first clean up the structure in chemdraw, Structure:Clean up structure
• in chemdraw export as a MDLmol file file.mol
• in gaussview choose open file

set file type to MDO MOL Files

set open-as to gaussian input file

open options button and select Add Hydrogens: Ask

• then click open, it will look funny, don't panic
• first thing to do is Edit:clean
• then manipulate the atoms to reasonable possitions
• clean again
• keep repeating this process until you have a good structure
• run a HF/3-21G optimisation to obtain a starting structure