Excited State Optimization/Frequencies

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m775b097
Posts: 18
Joined: 26 Apr 2016, 03:55
First name(s): Matthew
Last name(s): Barclay
Affiliation: University of Kansas
Country: United States

Excited State Optimization/Frequencies

Post by m775b097 » 27 Apr 2016, 17:20

Hello again,

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 H2O, 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

**DALTON INPUT
.RUN RESPONSE
.RUN PROPERTIES
**INTEGRAL
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.DFT
 B3LYP
*SCF INPUT
.THRESH
1.0D-10
**RESPONSE
.TDA
*LINEAR
.DIPLEN
.FREQUE
 1
 0.0
.THCLR
1.0D-10
**PROPERTIES
.VIBANA
*ABALNR
.THRESH
1.0D-10
.FREQUE
 1
 0.0
*VIBANA
.PRINT
 12
**END OF DALTON INPUT
What is the framework necessary to run excited-state optimizations and vibrational analysis?

Thanks so much,
~Matt

kennethruud
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

Re: Excited State Optimization/Frequencies

Post by kennethruud » 27 Apr 2016, 18:45

Dear Matt,

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.


Best regards,

Kenneth

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