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标题: Computational study under high pressure [打印本页]

作者
Author: vitalys 时间: 2024-2-19 14:56
标题: Computational study under high pressure
If we want to study a reaction that occur under normal temperature and a solvent but high pressure (1500 MPa), using Gaussian, Wouldn't there be any problem to use the keyword "pressure" in Gaussian with the mentioned value despite it's high ?

作者
Author: sobereva 时间: 2024-2-19 15:22
Gaussian is not capable of doing this. Only very few program supports representing external pressure effect in solvent environment. See Angew. Chem. Int. Ed., 56, 11126 (2017) and Int J Quantum Chem. 2021;121:e26208 for review.

作者
Author: vitalys 时间: 2024-2-19 15:39

sobereva 发表于 2024-2-19 15:22
Gaussian is not capable of doing this. Only very few program supports representing external pressure ...

Thank you for your very useful reply.
Normally, we started a computational study by doing calculations in gas before we consider solvent, so, can we use Gaussian first to study the reaction under such high pressure in gas phase ?

作者
Author: sobereva 时间: 2024-2-19 16:57

vitalys 发表于 2024-2-19 15:39
Thank you for your very useful reply.
Normally, we started a computational study by doing calcula ...

Pressure setting only affects thermodynamic data printed by Gaussian, while geometry and electronic energy is not affected by pressure setting.

作者
Author: vitalys 时间: 2024-2-19 19:34

sobereva 发表于 2024-2-19 16:57
Pressure setting only affects thermodynamic data printed by Gaussian, while geometry and electroni ...

Thank you once again for your reply. Do you have any idea about using XP-PCM method ?

作者
Author: sobereva 时间: 2024-2-19 19:59

vitalys 发表于 2024-2-19 19:34
Thank you once again for your reply. Do you have any idea about using XP-PCM method ?

AFAIK, it was only implemented in modified version of Gaussian and Q-Chem. I suggest you contacting correspondence author of the reviews I mentioned.

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