TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: Kritika22 on June 13, 2023, 08:06:03 AM

Title: orbital shift or V shift calculation using turbomole
Post by: Kritika22 on June 13, 2023, 08:06:03 AM

Hii
I am working on a metal complex using turbomole and dl-find using chemshell interface, where i cannot get the exact electronic structure. So i must swap or alter two molecular orbitals to get the desired state. The molecular orbital swapping option is available in Gaussian and ORCA. But I could not find the way to do the task in Turbomole. Could you please help me in this regard?


Thanks and regards,
Kritika