Questions tagged [potential-energy-surface]
Questions about potentiology.
3
questions with no upvoted or accepted answers
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Advise in generating ESP surfaces from Gaussian .cube files using the IQmol software
I am trying to generate an ESP surface of a Gaussian09 calculation using the iqmol software. I have used Gaussview to visualize the ESP surface by generating .cube files from .fchk files (using the ...
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Are there any good tutorials on SHARC-Gaussian interface?
I am an aspiring quantum chemist planning on trying out the SHARC approach to study excited state proton transfer dynamics of organic molecules. I am comfortable with Gaussian 16 as that is the ...
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How to seperate structures in bulk with connectivity from a relaxed scan in Gaussian 16?
I aim is to construct the PES for a molecule considering a specific bond length as the scan coordinate. I am using the Relaxed-Scan feature of Gaussian 16 for this using the ...
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