ORCA atomic charges

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jwk
Posts: 79
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

ORCA atomic charges

Post by jwk »

The WebMO Results page displays Loewdin atomic charges for ORCA molecular energy calculations, whereas Mulliken charges are displayed for Gaussian, Gamess, and NWChem molecular energy calculations. The Mulliken charges actually do appear in ORCA's output: they are just above the table with the Loewdin charges.
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schmidt
Posts: 84
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: ORCA atomic charges

Post by schmidt »

Yes, this should probably be changed for consistency.
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