Multiwfn forum / Problems by IFCT analysis

Re: Problems by IFCT analysis

dummy@example.com (sobereva) — Wed, 18 Dec 2024 20:35:02 +0000

Perhaps your input file was incorrectly used. Note that you should load .molden file produced by ORCA when Multiwfn boots up, and load output file of TDDFT when entering IFCT analysis module. Please carefully check Part 3 of Section 3.21.A of Multiwfn manual for requirement of input files.

If you are unable to solve the problem, please send me your .molden and output files via E-mail.

Problems by IFCT analysis

dummy@example.com (MatiGuti) — Wed, 18 Dec 2024 09:36:05 +0000

Hello everybody,

I have benn struggle to perform IFCT analysis with Multifwn. I have performed the TDDFT calculations in ORCA. I tryed to use the ORCA's output file to import the necessary data and run the analysis.

When I try to run the IFCT analysis the program just shoot down by itself at the moment that I define the number of fragments.

Do you have any idea where can lay the problem?