Multiwfn forum

hochej

Member

Registered: 2022-11-25

Posts: 2

Wrong number of excited states detected in Gaussian output

Hi,

First of all I would like to thank you for this great tool that you have created with Multiwfn.

I noticed that Multiwfn detects the wrong number of excited states (from Gaussian output) if one includes "Excited State" in the comment line of the Gaussian input file. I would guess that Multiwfn is counting the occurences of the "Excited State" string and thus expecting more states than are present in this special case. I think that Gaussian prints a specific line (see below) at the end of the excited states section, where the number of states are specified by the "NState" keyword. Perhaps it would be more robust to determine the number of states in this way?

The line looks in my case like:

SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 8 LETran= 154.

Below is a minimal example to reproduce the behaviour. I ommited the iop(9/40) argument for this example to get a smaller output.

%Chk=test.chk %Mem=20GB #p PBE1PBE/def2SVP td(nstates=4, 50-50) Excited States 0 1 C -3.83308417 -1.22708146 -1.26744875 O -2.74075527 -1.63056230 -0.90488795 H -4.73705813 -1.67301502 -0.86674069 H -3.90175886 -0.42187415 -1.99099391

The corresponding .fchk file was taken as the input to Multiwfn, I used the options 18 - 1 and specified the Gaussian output file as the input for the prompt.

Thank you very much in advance for your support.

Best regards,
Joscha

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Wrong number of excited states detected in Gaussian output

Dear Joscha,

I just updated Multiwfn on its website, a more robust way has been employed to determine number of excited states.

Best,

Tian

hochej

Member

Registered: 2022-11-25

Posts: 2

Re: Wrong number of excited states detected in Gaussian output

Dear Tian,

Wow! Thank you so much for your quick reply and that you even fixed it already. I also just tested it myself with the new version and it seems to work without any problems.

I really appreciate you work!

Best,
Joscha