WebMO - Computational chemistry on the WWW
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Unregistered guest
Posted on Thursday, March 10, 2011 - 8:55 am:   

If I run a Gaussian molecular orbital calculation and then view the electrostatic potential map, how is that map determined? In my understanding there are several ways of doing it and I want to know which way WebMO uses.
JR Schmidt
Username: Schmidt

Post Number: 178
Registered: 11-2006
Posted on Thursday, March 10, 2011 - 10:55 am:   

Electrostatic potential is calculated via a distributed multipole expansion (analytically) from the wavefunction. This can be done analytically from a GTO basis

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