How to add new calculation type?

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gotwals
Posts: 4
Joined: Thu Jun 08, 2023 3:04 pm
Full Name: Robert R. Gotwals
Organization: North Carolina School of Science and Math

How to add new calculation type?

Post by gotwals »

I wish to add "Natural Transition Orbitals" to my Gaussian16 list of calculation types. Which file(s) need to be modified?

schmidt
Posts: 83
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: How to add new calculation type?

Post by schmidt »

Note that NTOs are automatically parsed and can be visualized in WebMO 22 and higher. WebMO 22+ also contains a job template (for Gaussian and QChem) to calculate and output these orbitals.

For earlier versions, it would be easy to add a new job "template" to calculate the transition orbitals, but the parsing would be tricky and the visualization impossible.

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