I am trying to optimise the molar ratio of 2 analyte (For example A and B) during a reaction. For this purpose I want to optimise there molar ratio. For example A:B = 1:2, 1:3, 1:4, etc. Which setting should I choose?
There is no way you can optimize the molar ratio in quantum chemistry because quantum chemistry deals with individual molecules/ions. GaussView is a visualization program and does not perform quantum chemical calculations.
Multiple papers have reported that they have optimized the ratio of functional monomer and the template (particularly for synthesing molecularly imprinted polymer) using DFT or HF theory approach.