Multiwfn forum

joutaque

Member

From: Poland

Registered: 2025-03-21

Posts: 2

Multiwfn crashes during electron excitation analysis

Hi, I have the following problem. I used ORCA 6.0 to calculate excited states of my molecule. Here's the input file:

! wB97X def2-TZVPD def2/J RIJCOSX CPCM(THF)
%TDDFT
   NROOTS   30
   maxcore   4000
   TDA   true
   TPRINT 1E-8
END

%output
PrintLevel Normal
#Print[ P_MOs ] 1
#Print[ P_Overlap ] 1
end
* xyzfile 0 1 antr.xyz

Upon convergence, I converted .gbw file to .molden.input type, and then tried to use multiwfn to analyse excited states. Unfortunately, once I load .molden.input file, followed by .out file, the program crashes:

C:\Users\aroma\Desktop\Obliczenia\antracen-nowy\uv\antr_multi.out
 This file is recognized as an ORCA output file
 There are   30 excited states, loading basic information...

forrtl: severe (59): list-directed I/O syntax error, unit 10, file C:\Users\aroma\Desktop\Obliczenia\antracen-nowy\uv\antr_multi.out
Image              PC                Routine            Line        Source
Multiwfn.exe       00007FF681FC4138  Unknown               Unknown  Unknown
Multiwfn.exe       00007FF681F7A0BA  Unknown               Unknown  Unknown
Multiwfn.exe       00007FF681F784F9  Unknown               Unknown  Unknown
Multiwfn.exe       00007FF6819605B2  Unknown               Unknown  Unknown
Multiwfn.exe       00007FF68199F25E  Unknown               Unknown  Unknown
Multiwfn.exe       00007FF6819503D6  Unknown               Unknown  Unknown
Multiwfn.exe       00007FF681CE278A  Unknown               Unknown  Unknown
Multiwfn.exe       00007FF682854462  Unknown               Unknown  Unknown
Multiwfn.exe       00007FF682B1B4B4  Unknown               Unknown  Unknown
KERNEL32.DLL       00007FFE94687374  Unknown               Unknown  Unknown
ntdll.dll          00007FFE963FCC91  Unknown               Unknown  Unknown

I sincerely ask for help!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Multiwfn crashes during electron excitation analysis

If latest version of Multiwfn doesn't work, please send me your .out and .molden.input files to my E-mail, I will check.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Multiwfn crashes during electron excitation analysis

I don't find any problem when entering the hole-electron analysis function:

 Please input path of Gaussian/ORCA output file or plain text file, electron excitation information will be loaded from this file
 e.g. C:\lovelive\sunshine\yosoro.out
 Hint: If pressing ENTER button directly, the file with identical name as input file but with .out or .log suffix will be loaded
C:\Users\sober\Desktop\antr_multi.out
 Note: This file is recognized as an ORCA output file
 There are   30 excited states, loading basic information...

 Summary of excited states:
 State:    1    Exc. Energy:   3.380 eV   Multi.: 1    MO pairs:   32390
 State:    2    Exc. Energy:   3.927 eV   Multi.: 1    MO pairs:   24964
 State:    3    Exc. Energy:   4.599 eV   Multi.: 1    MO pairs:   31795
 State:    4    Exc. Energy:   4.879 eV   Multi.: 1    MO pairs:   29169
...

Please use latest version of Multiwfn. Very old version may be not well compatible with ORCA 6.

joutaque

Member

From: Poland

Registered: 2025-03-21

Posts: 2

Re: Multiwfn crashes during electron excitation analysis

Thank you for your help. I downloaded Multiwfn 3.7 instead of 3.8 by accident. Works like a charm now!