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How to do Zero point energy calculation in Adsorption calculations ?
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Abdul Wassay Abbasi
How to do Zero point energy calculation in Adsorption calculations ?
Hi dear Ankur Agrawal, You can run it in Gaussian and use the freq key in the path "Route section" to get the zero-point energy correction. For example, in the output file, you can search for the following phrase: Zero-point correction= 0.010585 (Hartree/Particle)
Hi dear Ankur Agrawal, You can run it in Gaussian and use the freq key in the path "Route section" to get the zero-point energy correction. For example, in the output file, you can search for the following phrase: Zero-point correction= 0.010585 (Hartree/Particle)
Hello Bojidarka I believe I am following a well defined procedure (which I have mentioned in the description of the question) . I think that is only frequency analysis ? Please tell me if there is some mistake in my understanding
Hello Bojidarka I believe I am following a well defined procedure (which I have mentioned in the description of the question) . I think that is only frequency analysis ? Please tell me if there is some mistake in my understanding
Hi dear Ankur Agrawal,
You can run it in Gaussian and use the freq key in the path "Route section" to get the zero-point energy correction. For example, in the output file, you can search for the following phrase:
Zero-point correction= 0.010585 (Hartree/Particle)
Hi dear Ankur Agrawal,
You can run it in Gaussian and use the freq key in the path "Route section" to get the zero-point energy correction. For example, in the output file, you can search for the following phrase:
Zero-point correction= 0.010585 (Hartree/Particle)
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Mr. Agrawal,
You need frequency analysis. You could read in the VASP's manual how to do this.
Mr. Agrawal,
You need frequency analysis. You could read in the VASP's manual how to do this.
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Hello Bojidarka
I believe I am following a well defined procedure (which I have mentioned in the description of the question) . I think that is only frequency analysis ?
Please tell me if there is some mistake in my understanding
Hello Bojidarka
I believe I am following a well defined procedure (which I have mentioned in the description of the question) . I think that is only frequency analysis ?
Please tell me if there is some mistake in my understanding
More
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