Calculating response prorperty for more than 30 frequencies

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ankit7540
Posts: 46
Joined: 05 Sep 2015, 10:49
First name(s): ANKIT
Last name(s): RAJ
Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Calculating response prorperty for more than 30 frequencies

Post by ankit7540 » 12 Apr 2020, 04:53

Hello all,
It appears that the general RESPONSE section has a limit of 30 frequencies which are accepted at a time. If I try to enter more than 30, only the first 30 cases are included in the calculation. Is this behavior as expected.

The calculation finishes without any error though.
(Full output file is attached with this post.)
Thank you.
Attachments
p_s1_RAS_all_lambda_O2.out
Entered 51 frequencies but response computes for 30. (O2 MCSCF)
(274.95 KiB) Downloaded 91 times
Best regards.
Ankit

kennethruud
Posts: 270
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Calculating response prorperty for more than 30 frequencies

Post by kennethruud » 12 Apr 2020, 09:04

Yes, 30 is the default maximum number of frequencies that can be run in a conventional linear response calculation. You can reset this by changing MFREQ in the file include/infrsp.h. An alternative is of course to do 30 frequencies in each calculation, and do separate calculations and restart from the converged wave function (assuming you have kept this information).

Since you are scanning a broad frequency range, you may want to consider looking into the complex polarization propagator/damped response theory functionality of the code, where the default number of simultaneous frequencies is set to 300, even without recompilation.


Best regards,

Kenneth

ankit7540
Posts: 46
Joined: 05 Sep 2015, 10:49
First name(s): ANKIT
Last name(s): RAJ
Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Re: Calculating response prorperty for more than 30 frequencies

Post by ankit7540 » 12 Apr 2020, 09:29

Thank you for the clarification.
I do have another question regarding the RESPONSE calculation.

For frequencies crossing the electronic absorption we see negative values for polarizability. Are these the real components. Can we also get the Imaginary components, as shown in the figures in the work : https://aip.scitation.org/doi/pdf/10.1063/1.2107627

Thanks.
Best regards.
Ankit

kennethruud
Posts: 270
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Calculating response prorperty for more than 30 frequencies

Post by kennethruud » 12 Apr 2020, 11:16

Getting the imaginary components of the polarizability is what the Complex Polarization Propagator/Damped Response Theory functionality will be able to give you.

Kenneth

ankit7540
Posts: 46
Joined: 05 Sep 2015, 10:49
First name(s): ANKIT
Last name(s): RAJ
Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Re: Calculating response prorperty for more than 30 frequencies

Post by ankit7540 » 12 Apr 2020, 11:25

Thank you.
Best regards.
Ankit

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