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EEF affects TPA but not OPA

Posted: 28 Mar 2019, 11:01
by Addiw7
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

Re: EEF affects TPA but not OPA

Posted: 28 Mar 2019, 11:06
by magnus
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.

Re: EEF affects TPA but not OPA

Posted: 28 Mar 2019, 13:54
by Addiw7
Thank Magnus. In fact I saw those but I didn't know what they're good for.

Re: EEF affects TPA but not OPA

Posted: 20 May 2019, 10:19
by hjaaj
Oscillator strengths for .EEF and OPA are now printed if you use the newest master version of Dalton.

-- Hans Jørgen.

Re: EEF affects TPA but not OPA

Posted: 21 May 2019, 09:37
by Addiw7
Thank you for letting me know.