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December 12, 2019

Orbital surfaces cut off Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » View Molecular Orbitals » Orbital surfaces cut off « Previous Next »

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Anonymous
 
Posted on Tuesday, February 06, 2018 - 2:15 pm:   

There seems to be no way in WebMO to adjust the spacial extent of MO or NBO orbitals: some of them just zero-out at a certain distance from the nucleus. Can I tweak the "parse" cgi file to increase the default extents in surface calculations?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 598
Registered: 11-2006
Posted on Tuesday, February 06, 2018 - 3:40 pm:   

The isosurface values can be altered in the "Isosurfaces" tab of the Preferences dialog. A larger isosurface value will prevent any clipping. (The isosurfaces are not typically clipped at the default value.)

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