ORCA atomic charges
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jwk
- Posts: 81
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
ORCA atomic charges
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.
Re: ORCA atomic charges
Yes, this should probably be changed for consistency.
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jwk
- Posts: 81
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
Re: ORCA atomic charges
How might one edit the parse_orca.cgi file to recover Mulliken charges rather than Loewdin charges?
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jwk
- Posts: 81
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
Re: ORCA atomic charges
In parse_orca.cgi (WebMO 23) changing "LOEWDIN" to "MULLIKEN" in line 278 gives the Mulliken charges in the Partial Charge table with the correct atom numbers. However, an extra line labeled "1" is seen at the bottom of the table, and the link to the ViewPartialCharge_mulliken() Javascript is broken, and the graphic spheres on the atoms do not appear.