I have preliminary idea about structure optimization and tddft calculation in Gaussian. But I have no such idea about how can I calculate H bonding interaction of my compounds.
Can anyone from this Researchgate community help me to figure this problem?
I shall be highly greatful.
Yes, its very simple you can do natural bonding orbital (NBO) analysis in Gussian software.
It depends on what do you mean by "calculate H bonding interactions". If you want to get the estimate of the hydrogen bond strength, just optimize the system with the hydrogen bond and then dissociate it along the hydrogen bond (optimize the two fragments) to get it.
Hello Manik Das
You can get the number of hydrogen bonds with the help of partial charges and distances. In this regard, MolQube.com, a pioneer in the field of computational chemistry, can help you. Email them: [email protected]
Without being entirely sure of what you're looking for (one hydrogen bond, multiple hydrogen bonds?), have you looked into using the "counterpoise" keyword? Or tried a counterpoise-type calculation manually?
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