I got a new assignment.
The problem is to find a preferable interaction between two simple molecules. One is a cation and R-COOH, the other is the cation and R-COO-.
I was asked to use Gaussian to do this but no detailed instruction. I guess I need to compare the non-binding free energies, etc.
Does anyone give me some guidance how I should use Gaussian to do this?
Thanks,
Xiaoquan.
Dear Xiaoquan,
first I would like to clarify some things for myself: do you already have an experience with the Gaussian software? Regarding "preferable interaction", what is meant exactly by this: configuration of interacting species, or energy of interaction? Also, in what solvent do you want to consider interactions of your species? Is the cation a metal cation?
I would suggest to continue communication by e-mail; when I would know those details from you, I would be able to provide more explanations for you.
Best regards,
Aleksey.
Dear Xiaoquan,
I has prepared an easy guide for the use of the Gaussian. There, for example, you will find comparisons between different methods, how to build and perform the calculations and some tips about Gaussian.
Also, as Aleksey says, I invite you to contact me.
I hope it helps you,
Joaquim Rius
Technical Report Gaussian Guide. Section 1. Optimization and Frequency Calculations
Technical Report Gaussian Guide. Section 2. Optimization Methods. DFT, MP2 and CCSD.
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