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December 12, 2019

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WebMO Support Forum » Bug Reports » WebMO Version 16.X » ESP display « Previous Next »

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John Keller
Unregistered guest
Posted on Thursday, August 11, 2016 - 2:00 am:   

The latest Java update (101) seems to have broken the ESP surface coloration calculation of the local WebMO client. This problem appears when one visualizes the result of a Gaussian MO job, and only when the Pople basis set includes diffuse functions (+ or ++). If one uses GaussView 5 to look at the same surface (in the Test.Fchk file), the surface colors are normal. See the attached jpeg.Four ESP displays The problem persists on a Mac with OS X, Safari or Firefox browser, and Java 8 update 101.
John Keller
Unregistered guest
Posted on Thursday, August 11, 2016 - 3:45 pm:   

Perhaps I erred in blaming the 101 update: Java 8 u 91 also has the same problem. I included the Gaussian input file image on the attached jpeg. As JR points out, in about a week one will be able to purchase the WebMO v 17 which does not require Java. Java 8 u 91 ESP vs GaussView
John Keller
Unregistered guest
Posted on Monday, August 15, 2016 - 4:03 pm:   

According to JR Schmidt, this behavior is merely the result of the limitations of the ESP calculation method used by WebMO, as well as other MO GUI programs. WebMO (both v16 and v17) uses a "distributed monopole expansion" to calculate EP. In certain situations, especially inside of the default electron density surface of 0.003 e/A^3 and with diffuse orbitals, the expansion is not well behaved.

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