Multiwfn forum

Evgenii

Member

Registered: 2021-08-18

Posts: 4

Multiwfn 3.7 crashes on loading a (large) gaussian .log file

Dear Tian Lu,

Thank you for your nice program.

Unfortunately, Multiwfn 3.7 crashes on loading a (large) gaussian .log file.
Oppositely, Multiwfn 3.5 works fine loading the same .log file.

I want to perform the electron excitation analysis (18).
There is no problem with loading .fchk file.
There is a problem after loading the .log file, with Multiwfn 3.7.
Interestingly, this problem happens only for relatively large .log files.
In my particular case, I calculated TD-DFT excitation energies for one molecule and aggregates of two molecules, three molecules, ... , ten molecules.
Multiwfn 3.7 works fine for the .log files for up to three molecules; it crashes starting from four molecules.
Multiwfn 3.5 works fine for the .log file for four molecules.

Here is the relevant output (in the case of the calculation for four molecules):
Version 3.7, release date: 2020-Aug-14:

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 td.log This file is recognized as a plain text file There are 50 excited states, loading basic information... forrtl: severe (59): list-directed I/O syntax error, unit 10, file "here comes a path" Image PC Routine Line Source Multiwfn 0000000001EB474B Unknown Unknown Unknown

Version 3.5(dev), release date: 2018-Mar-18

Input the path of the Gaussian/ORCA output file or plain text file containing excitation data, e.g. C:\a.out td.log Analyzing the file... There are 50 transition modes, analyze which one? e.g. 2

Thank you in advance!

Last edited by Evgenii (2021-08-18 16:53:04)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Multiwfn 3.7 crashes on loading a (large) gaussian .log file

Multiwfn 3.7 has already been out-of-date, please use the latest version, namely Multiwfn 3.8(dev) instead and retry. If you are using 32bit version of Multiwfn, please use 64bit version and retry. If 64bit Multiwfn 3.8(dev) also doesn't work, please compress your .fch file and .log file and send them to my E-mail, I will check.

Evgenii

Member

Registered: 2021-08-18

Posts: 4

Re: Multiwfn 3.7 crashes on loading a (large) gaussian .log file

Version 3.8(dev), release date: 2021-Aug-17does work for the large .log files!

Thank you!