Multiwfn forum / Mutliwfn crashes after loading gaussian log

Re: Mutliwfn crashes after loading gaussian log

dummy@example.com (nikolas) — Mon, 15 Aug 2022 15:17:03 +0000

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

Re: Mutliwfn crashes after loading gaussian log

dummy@example.com (sobereva) — Thu, 11 Aug 2022 21:50:26 +0000

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.

Re: Mutliwfn crashes after loading gaussian log

dummy@example.com (sobereva) — Wed, 10 Aug 2022 00:08:51 +0000

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.

Mutliwfn crashes after loading gaussian log

dummy@example.com (nikolas) — Mon, 08 Aug 2022 14:08:31 +0000

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