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Re: Hole-Electron Analysis

dummy@example.com (sobereva) — Wed, 29 Jun 2022 23:35:44 +0000

gottlib wrote:

Hello
I'm trying to perform electron-hole analysis via script for several excited states, but it never shows the results for first excited state, while it is nicely done if it is launched separately for the same first excited state. I use Orca 5.0.3. The script is from folder of excitation analysis.
Thanks

Please upload your script, without detailed information I cannot give you a useful answer.

Re: Hole-Electron Analysis

dummy@example.com (gottlib) — Wed, 29 Jun 2022 18:08:29 +0000

Hello
I'm trying to perform electron-hole analysis via script for several excited states, but it never shows the results for first excited state, while it is nicely done if it is launched separately for the same first excited state. I use Orca 5.0.3. The script is from folder of excitation analysis.
Thanks

The problem was solved due to correct .out file which must be obtained with activated TDA. I apologize.

Re: Hole-Electron Analysis

dummy@example.com (sobereva) — Fri, 24 Jun 2022 18:40:41 +0000

(1) should not be used for hole-electron analysis purpose, because IOp(9/40=4) is missing

(3) is not formally supported by hole-electron analysis module.

(2) should be correct. You will obtain hole-electron analysis data for the last step of geometry optimization of root 8.

density=current is never needed by hole-electron analysis.

Hole-Electron Analysis

dummy@example.com (nikolas) — Fri, 24 Jun 2022 12:20:16 +0000

Dear Tian Lu,
I am trying to analyze the hole and electron distribution via Multiwfn. I do an optimization of the excited state of choice (1). Then using the .chk from (1) I do either a re-optimization including the density and IOp keywords (2), or a frequency analysis again with Density+IOp (3). The route sections of the calculations follow:

(1) #p opt td=(read,root=8,nstates=40) cam-b3lyp/cc-pvdz scrf=(solvent=water,read,pcm) nosymm empiricaldispersion=gd3bj guess=read geom=check
(2) #p opt td=(read,root=8,nstates=40) IOp(9/40=4) density=current cam-b3lyp/cc-pvdz scrf=(solvent=water,read,pcm) nosymm empiricaldispersion=gd3bj guess=read geom=check
(3) #p freq=(raman,savenm) td=(read,root=8,nstates=40) IOp(9/40=4) density=current cam-b3lyp/cc-pvdz scrf=(solvent=water,read,pcm) nosymm empiricaldispersion=gd3bj guess=read geom=check

I load the .fchk and .log files of each of the 3 calculations to Multiwfn and do the following for a fast Hole-Electron distribution visualization:
18 > 1 > 8 (for the root) > 1 > 2 (medium grid) > 3
Each of the 3 calculations gives me a different Hole-Electron picture for root 8. Am I correct to assume that (1) shows me the hole/elec distribution of root=1 due to the lack of the density=current keyword? But I am also puzzled by the discrepancy between (2) and (3), shouldn't they display the same result?

Thanks for any help on clarifying this point. Software used are Gaussian 16 revC.01 and Multiwfn 3.8(dev), release date: 2022-Jun-6