Multiwfn forum / << ORCA and Multiwfn >>

Re: << ORCA and Multiwfn >>

dummy@example.com (icamps) — Wed, 21 Oct 2020 11:19:13 +0000

Thank you very much.

Re: << ORCA and Multiwfn >>

dummy@example.com (sobereva) — Tue, 20 Oct 2020 22:32:52 +0000

Normally you can use .molden file generated by the orca_2mkl tool in ORCA package as input file of Multiwfn. In almost all cases, this kind of file is able to provide identical information as .fch file for Multiwfn. For more information about acceptable input format, please carefully check Section 2.5 of Multiwfn manual. At the beginning of Chapter 4 of Multiwfn manual, the method of generating .molden file is described.

<< ORCA and Multiwfn >>

dummy@example.com (icamps) — Tue, 20 Oct 2020 12:30:07 +0000

Hello,

I would like to know what are the files that should be generated using ORCA in order to use Multiwfn and perform all the analysis implemented on it.

For example, for Gaussian, there are analysis that only works for wavefunction file whereas other analysis works only with formatted check files.

Regards,

Camps