Hi everybody,
Actually, I am simulating some process using Gaussian G09, specifically some molecules adsorbed over silica. But, I don't know how to explain if Gaussian works in gas-phase, what are the considerations to work in solid-phase using this software?
I hope an answer.
Hi Julián,
With G09 is very painful do this kind of simulations. For example, the computational time and memory are the main problems...
I recommend you Quantum espresso software to do this kind of simulations in solid state http://www.quantum-espresso.org/
I'm doing something similar with this code and it's very useful for me.
I hope I've helped you
Rubén.
Thanks. I think that is possible that I will again to ask you, because I have optimized some structure using Gaussian, and I will try to check some transition state, but, after I was reading, I found that is not possible to do a simulation using gaussian with a catalyst that I was using.
So, it is very complicate because I am very interest for simulate my chemical reaction using a solid catalyst. In a previous report, they used Gaussian software to simulate a similar reaction but in homogeneous phase.
Besides, I can't understand and explain how some authors work in Gaussian (with catalytic systems) if this program only use vapor phase.
Really, this is my confusion. Right now, I am trying to use a VASP program to simulate my catalytic systems, but, this software is not available in my research group, we only have a Gaussian program.
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