|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.
Post Number: 178
|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