Multiwfn forum

shafikoff

Member

Registered: 2023-04-17

Posts: 2

Q-CHEM support

Hello,

We are facing a problem with analyzing the Q-Chem computations. The .fchk file is read well, but when trying to analyze the excited states it asks for the corresponding .out (.log) file which Multiwfn can't read properly and returns an error saying that it can't locate the excited state even though the .out file is fine and contains all the information. So we were wondering if this is a bug of Multiwfn or Q-Chem is not supported? We are using Q-Chem version 5.0.3.

Thank you!

Here is the message that Multiwfn returns

Found \\Mac\Home\Documents\CARC\QAO-Au-Bzi.out
Note: This file is treated as a plain text file
Error: Unable to locate "Excited State" label
Press ENTER button to return

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Q-CHEM support

Multiwfn doesn't support reading Q-Chem output file.

shafikoff

Member

Registered: 2023-04-17

Posts: 2

Re: Q-CHEM support

I am sorry to hear that. Any plans to add the support in future?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Q-CHEM support

It is not in my plan. I am not a Q-Chem user and not familiar with its output.