Multiwfn forum

Dear Prof Lu

I seems to get this error message "Error: Cannot find CT_multiple\total_spectrum.txt" when I upload the input file "CT_multiple\CT_multiple.txt" after I selected option 3 for the UV-Vis even though it generated 5 input files and produced this "CT_multiple\total_spectrum.txt UV-Vis" in the first line of CT_multiple.txt file. Why is this the case?

Thanks in advance

Regards
Louis-Charl

Dear Prof Lu

I want to create N.wfn; N-1.wfn and N+1.wfn input files for CDFT analysis but it looks like copper and iodine containing compounds are problematic. How can I fix this?

Thanks in advance

Regards
Louis-Charl

Dear Prof Lu

I followed the steps in section 4.1 of the tutorial and was able to generate a .molden file. As I was unable to open this molden file directly with multiwfn, I decided to edited it via notepad and enter the [cell] information that are supplied in this tutorial. However, I was still unable to open this file via multiwfn and found out that previous molden files e.g. A.molden, AT.molden etc. that I was able to open via multiwfn were also affected. Is this code only applicable for the H2O molecule that is described in the tutorial or can it be expanded to larger organic systems?

Thanks in advance

Regards
Louis-Charl

Dear Prof Lu

I'm struggling to obtain a well defined image as on page 768 for my compounds, although I've used different colour scales. What should I do to get a well-defined image?

Thanks in advance

Regards
Louis-Charl

Dear Prof Lu

When I perform the NOCV analysis then I receive this message
Error: Atom    1 of this fragment has evidently different coordinate to the corresponding atom (    1 ) of the whole system!
X,Y,Z of atom    1 in this fragment:   0.07219  -2.10597   0.08904 Angstrom
X,Y,Z of atom    1 in whole system:   15.38680   7.32820   7.74390 Angstrom

How can I circumvent it?

Thanks in advance

Regards
Louis-Charl

Dear Prof Lu

I've calculated the intermolecular orbital overlap for my dimer compound. However, I'm not sure how to interpret the result as the manual does not explain it on page 774. For both HOMO-HOMO and LUMO-LUMO overlaps I got negative results. As I'm under the impression that orbital overlap is related to the strength of interaction between monomers, what does it mean to get negative or positive result and what does the value of the result say about the magnitude of the interaction?

Thanks in advance

Regards
Louis-Charl