Dear Admin, Thank you. You are doing very well. I have a question regarding Pressure. If we need to calculate at High Pressure (in GPa), do we need to change GPa to Atm or only write GPa with the value? What do you suggest for the Method and Basis Set selection for high-pressure calculations?
Dear Admin, Thank you. You are doing very well. I have a question regarding Pressure. If we need to calculate at High Pressure (in GPa), do we need to change GPa to Atm or only write GPa with the value? What do you suggest for the Method and Basis Set selection for high-pressure calculations?
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At different temperature?
Sir, but optimized energy of the molecule is same at temperature?
Optimization of energy is independent of the temperature, so it doesn't matter to consider temperature.