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August 17, 2019

MOPAC MO energy - hartrees not ev Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 16.X » MOPAC MO energy - hartrees not ev « Previous Next »

Author Message
John Keller
Unregistered guest
Posted on Saturday, October 15, 2016 - 6:48 pm:   

In MOPAC 17 MO Results page, the graphical output of MO energies uses "ev" units, rather than the correct "hartrees". I checked by running the same calculation in Gaussian with PM6.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 533
Registered: 11-2006
Posted on Saturday, October 15, 2016 - 9:21 pm:   

MO energies are definitely in eV with MOPAC. Just check an H atom.
John Keller
Unregistered guest
Posted on Sunday, October 16, 2016 - 2:57 am:   

WebMO 17 reports the MO energies in eV correctly in the MO table, but in the graphical pull down table the correct numeric value in au is given but the units remain "eV". See the attached jpeg. The same calculation carried out with Gaussian is correctly displayed by WebMO 17.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 534
Registered: 11-2006
Posted on Monday, October 17, 2016 - 10:07 am:   

John,

Good catch. I will update this.

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