restart response calculation using .RESPONSE

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Posts: 6
Joined: 27 Aug 2013, 17:34
First name(s): Nanna
Middle name(s): Holmgaard
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restart response calculation using .RESPONSE

Post by nhl » 01 Mar 2016, 18:25

Dear Dalton Team,

I want to run a linear response calculation (excitation energies) directly using .RESPONSE in the dal file and starting from SIRIFC, AOPROPER and RSPVEC from a converged calculation. However, it seems that I cannot get it to work - it seems that it does not read in from RSPVEC.

My aim is to have the same excitation vectors in the two calculations.

I have attached the input files I have used for both the first and second (restarted) calculation. The files for the latter includes "response" in their name.

I hope that you can help.

Thank you very much in advance.

Best wishes,
output file from second (restarted) calculation
(780.73 KiB) Downloaded 200 times
dal file for second (restarted) calculation
(226 Bytes) Downloaded 216 times
output file from first calculation
(71.87 KiB) Downloaded 211 times
dal file for first calculation
(230 Bytes) Downloaded 203 times
mol file
(491 Bytes) Downloaded 218 times

Posts: 267
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: restart response calculation using .RESPONSE

Post by kennethruud » 02 Mar 2016, 05:57


There might be some issues with initialization of all parameters if you just try to go for


However, as long as the energy does not change, it should be perfectly fine to do:


The program will always read and use RSPVEC if it is present and the energy matches.

Looking (very quickly) at your output file, I wonder if the problem is that you appear to want to run integral-direct, but when you go straight into response (skipping SIRIUS), it regenerates at two-electron integral file. That may give differences in energies etc.

Because of the need to ensure the same energy, I might also suggest not using integral screening.

Hope it can be of some help........



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