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May 25, 2019

ESP plot for CH3Cl2 defaults to 13000... Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » View Molecular Orbitals » ESP plot for CH3Cl2 defaults to 13000 max « Previous Next »

Author Message
Marcus Bond
Unregistered guest
Posted on Thursday, April 26, 2018 - 5:01 pm:   

We were just trying some ESP plots for simple molecules, and found for CH2Cl2 (running MOPAC PM3) that the Mapped properties defaults to almost 13000 (as opposed to -0.0379 for the min.) This makes the entire plot red. Manually setting the min to 0.05 or so gives a reasonable looking ESP plot. Defaults work well for other chloromethanes in the sequence, so ?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 610
Registered: 11-2006
Posted on Monday, May 07, 2018 - 11:19 pm:   

This appears to be an issue with interpolation of the electron density at a few points. The problem goes away when using a finer mesh (increasing number of grid points in the Preferences : Isosurfaces).
Anonymous
 
Posted on Wednesday, August 29, 2018 - 6:47 pm:   

ESP plots of CH2Cl2 (running NWChem) at the B3LYP/6-31G* level are not parsed correctly in WebMO 17 or 18 (see job 427990 on demo server). The same calculation with G09 or GAMESS appears correct. The NWC problem is not ameliorated by changing the grid points.

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