View Job - Displaying charges in ORCA

Post Reply
mjuhasz
Posts: 4
Joined: Tue Mar 15, 2022 5:55 pm
Full Name: Mark Juhasz
Organization: Whitman College

View Job - Displaying charges in ORCA

Post by mjuhasz »

The partial charges do not display correctly for certain ORCA jobs. I've checked this on WebMO 18 and 21, using Orca 4.x and 5.x versions and get the same result: the Partial Charges lists no charge for chlorine in chlorobenzene and the charges will not overlay on the structure when clicking the magnifying class icon. The same results with bromobenzene and phenyllithium. The ORCA output file for each job shows Loewdin charges for all atoms and indicates normal termination.

By contrast, jobs for nitrobenzene and fluorobenzene list all Partial Charges and overlay these on the structure as expected. Perhaps this is a parsing issue for atomic symbols with more than one letter (N works, Li fails, etc.)?

For reference I imported the chlorobezene example job on the WebMO demo server (job 1044289):
https://www.webmo.net/demoserver/cgi-bi ... er=1044289

schmidt
Posts: 50
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: View Job - Displaying charges in ORCA

Post by schmidt »

Thanks for reporting this. It is a parsing bug related to atomic symbols with multiple characters (e.g. Cl)! This will be fixed in the next minor release.

mjuhasz
Posts: 4
Joined: Tue Mar 15, 2022 5:55 pm
Full Name: Mark Juhasz
Organization: Whitman College

Re: View Job - Displaying charges in ORCA

Post by mjuhasz »

Thanks for the quick response. I look forward to the fix.

Post Reply