Multiwfn forum

nikolas

Member

Registered: 2021-10-12

Posts: 6

Mutliwfn crashes after loading gaussian log

Hi, I'm trying to load a .fchk and .log file after an excited state optimization. When trying to inspect the transition dipole moments with options 18 > 5, the program crashes printing the following errors:

What should I understand from these errors?
A similar calculation with a different DFT functional works without a problem. I can provide the .fchk and .log files for troubleshooting. Thanks

Last edited by nikolas (2022-08-08 15:57:50)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Mutliwfn crashes after loading gaussian log

Please make sure that you are using least version of Multiwfn. If latest version also doesn't work, please send me your fchk and log files to my E-mail, I will check.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Mutliwfn crashes after loading gaussian log

I have checked your files. Please open your .fchk file using text editor, change "ROPBE" in second line to for example "RxPBE", otherwise Multiwfn will incorrectly recognize this calculation as a restricted open-shell calculation, and then loading excited state coefficients will be failed. This bug will be solved in the next update of Multiwfn.

By the way, normally using pure functionals like OPBE is not a good idea, because this kind of functionals almost always severely underestimates excitation energies. Using PBE0 commonly is a much better choice.

You also forgot to add IOp(9/40=4) in keyword, in this case the excited state analysis by Multiwfn may be evidently inaccurate.

nikolas

Member

Registered: 2021-10-12

Posts: 6

Re: Mutliwfn crashes after loading gaussian log

Thanks for solving this Tian, so rOPBE is recognized as roPBEThanks about the rest of your suggestions though this is just a test calculation.