restart response calculation using .RESPONSE

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nhl
Posts: 7
Joined: 27 Aug 2013, 17:34
First name(s): Nanna
Middle name(s): Holmgaard
Last name(s): List

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,
Nanna
Attachments
TiCl4_LD6_0_bed_xpol_response.log
output file from second (restarted) calculation
(780.73 KiB) Downloaded 149 times
bed_xpol_response.dal
dal file for second (restarted) calculation
(226 Bytes) Downloaded 163 times
TiCl4_LD6_0_bed_xpol.log
output file from first calculation
(71.87 KiB) Downloaded 153 times
bed_xpol.dal
dal file for first calculation
(230 Bytes) Downloaded 144 times
TiCl4_LD6_0.mol
mol file
(491 Bytes) Downloaded 155 times

kennethruud
Posts: 251
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

Hi!

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

**DALTON
.RESPONSE

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

**DALTON
.RUN RESPONSE
**WAVE FUNCTION
.RESTART (or *HAMILTONION/.MOSTART/ NEWORB)

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........

Kenneth



Kenneth

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