Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)
- Posts: 18
- Joined: 26 Apr 2016, 03:55
- First name(s): Matthew
- Last name(s): Barclay
- Affiliation: University of Kansas
- Country: United States
I am very new to Dalton, so I apologize if the solution is something simple I overlooked in the manual or haven't considered.
I'm trying to run an excited-state optimization and/or excited-state frequency calculation in DFT (testing in H2
O, if that matters).
But I am confused on how to call either of these capabilities, as the only excited-state input I know of is the ".TDA" placed in the **RESPONSE category.
--as a result, my attempt (below) for an excited-state frequency calculation just gave me the TD-DFT linear response properties, and then
the ground-state frequencies
Code: Select all
**END OF DALTON INPUT
What is the framework necessary to run excited-state optimizations and vibrational analysis?
Thanks so much,
- Posts: 252
- Joined: 27 Aug 2013, 16:42
- First name(s): Kenneth
- Last name(s): Ruud
- Affiliation: UiT The Arctic University of Norway
- Country: Norway
Dalton has no capabilities for calculating excited-state gradient or Hessians. LSDalton will be able to, as far as I recall, do excited-state geometry optimizations and excited-state gradients. However, currently, LSDalton does not have any capabilities for excited-state Hessian calculations.
We are working on implementing excited-state gradients, Hessians and higher-order geometric derivatives as part of the OpenRSP framework, which will be made available for both Dalton and LSDalton. However, we are still debugging this implementation, so it is currently not yet available. I cannot as of today give any indication as to when this code/functionality will be made available, but in case you want to test the code prior to release, send me a PM.
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