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December 12, 2019

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WebMO Support Forum » Bug Reports » WebMO Version 18.X » Huckel MO « Previous Next »

Author Message
Furio
Unregistered guest
Posted on Friday, October 19, 2018 - 5:59 am:   

The Huckel MO parameters in version 18 are incorrect - both AO and MO are affected.
Was using an earlier version of webMO and MO energies were correct then.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 631
Registered: 11-2006
Posted on Friday, October 19, 2018 - 9:33 am:   

Yikes! The parameters are fine, but I think an extra factor of Hartree -> eV conversion factor (26.2) is being erroneously added in when displayed.

Thanks for the report!

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