How to add new calculation type?
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- Posts: 5
- 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?
I wish to add "Natural Transition Orbitals" to my Gaussian16 list of calculation types. Which file(s) need to be modified?
Re: How to add new calculation type?
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.
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.