EEF affects TPA but not OPA

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.)

Post Reply
Addiw7
Posts: 77
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

EEF affects TPA but not OPA

Post by Addiw7 » 28 Mar 2019, 11:01

Dear All,

I have encountered a strange behaviour of one-photon excitation energies and oscillator strengths when using EEF in polarizable embedding. Namely,
both PE and PE-EEF calculations yield exactly the same OPA results. The TPA results in contrast differ significantly between two regimes.

I assume that TPA intensity is more prone to change when using PE or PE-EEF than OPA but still no difference for 5 molecular systems differing in size from 42 to 96 atoms is quite surprising to me. On the other hand, the output looks fine - the EEF is "detected" and used. Could you take a quick look at my input and tell whether I miss something, please?

Code: Select all

**DALTON INPUT
.DIRECT ! direct SCF
.RUN RESPONSE
.PEQM
*PEQM
.ITERATIVE
1.0D-07
.BORDER
REDIST 1 1.4 AA 3
.EEF
**WAVE FUNCTIONS
.DFT
BHandHLYP
*DFT INPUT
.DFD3BJ
.D3PAR
1.0  14.0    0.2793  4.9615  1.0354
.NORMAL
*SCF INPUT
.MAX DIIS ITERATION
40
.THRESH
3.16D-04
*ORBITAL INPUT
.AO DELETE
1.0d-6
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.DIPLEN
.PRINT
3
.ROOTS
15
.THCPP
1.00D-03
**END OF

User avatar
magnus
Posts: 477
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: EEF affects TPA but not OPA

Post by magnus » 28 Mar 2019, 11:06

The input looks correct. When using EEF with OPA, you should look for XLFDIPLN, YLFDIPLN, and ZLFDIPLN. This will give the transition dipole moment including EEF. From those you can compute the transition or oscillator strength.

Addiw7
Posts: 77
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: EEF affects TPA but not OPA

Post by Addiw7 » 28 Mar 2019, 13:54

Thank Magnus. In fact I saw those but I didn't know what they're good for.

hjaaj
Posts: 329
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: EEF affects TPA but not OPA

Post by hjaaj » 20 May 2019, 10:19

Oscillator strengths for .EEF and OPA are now printed if you use the newest master version of Dalton.

-- Hans Jørgen.

Addiw7
Posts: 77
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: EEF affects TPA but not OPA

Post by Addiw7 » 21 May 2019, 09:37

Thank you for letting me know.

Post Reply

Who is online

Users browsing this forum: No registered users and 8 guests