How to add new calculation type?
Posted: Thu Jun 08, 2023 3:06 pm
I wish to add "Natural Transition Orbitals" to my Gaussian16 list of calculation types. Which file(s) need to be modified?
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.