Hajar El Ouarti opens the .chk file in Surface and Contour Load cubes with total density and selects the new Surface mapped in the Surface available option by choosing the ESP method to generate the ESP model.
Hello, thank you very much for your positive response.
I used exactly this method to generate the ESP contours, but the problem is that the molecule appears entirely in green, which seems abnormal. The molecule cannot be completely neutral, we should normally observe distinct electrophilic and nucleophilic regions.!!
Share your input .chk, and .log file. Or mention what kind of atoms are present in the system.. If the the system is fully organic system with O, N , S or halogens then this procedure of automatically cubgen file generation in g09/g16 gives satisfying results. If the system contains metal of fully metal clusters or something like that then you have to generate cubgen file for that system manually then ESP gives correct result. For automatically generation of cubegen file from .chk file there guidance in the user forum of the gaussian, you have to set some parameters in the input file.
Thank you so much, I solved the problem. Thank you for your help 🙏🙏
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