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Re: Error termination of Multiwfn during Shubin Liu's EDA

dummy@example.com (wham09) — Fri, 10 Oct 2025 12:04:40 +0000

I just sent you an email with the .out & .fch files attached.

Re: Error termination of Multiwfn during Shubin Liu's EDA

dummy@example.com (sobereva) — Fri, 10 Oct 2025 08:55:32 +0000

I need your full output file and fchk file to find reason.

Re: Error termination of Multiwfn during Shubin Liu's EDA

dummy@example.com (wham09) — Fri, 10 Oct 2025 06:25:53 +0000

Can you comment on the second input? I believe this one is exactly like the example in the manual. But the output from this input also caused the crash.

Re: Error termination of Multiwfn during Shubin Liu's EDA

dummy@example.com (sobereva) — Fri, 10 Oct 2025 06:17:58 +0000

Please do not add any additional keywords, such as pop=(nbo, full), which may affect the analysis. Please strictly follow the example in Multiwfn manual to use keywords.

Re: Error termination of Multiwfn during Shubin Liu's EDA

dummy@example.com (wham09) — Thu, 09 Oct 2025 14:35:20 +0000

The output lines while Gaussian entered L608 typically look like below:

(Enter /****/g09/l608.exe)
A total of 0 models will be applied.

Results using SCF density:
FoFJK: IHMeth= 0 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
ET= 632.554426 EV=-2900.409564 EJ= 1019.606524 EK= -79.090375 ENuc= 695.863243
Leave Link 608 at Thu Oct 9 21:43:40 2025, MaxMem= 2147483648 cpu: 24.8

Re: Error termination of Multiwfn during Shubin Liu's EDA

dummy@example.com (wham09) — Thu, 09 Oct 2025 14:29:23 +0000

I tried the following two input lines, and in both cases error termination happened.

[Input 1]
%nprocshared=2
%mem=16GB
%chk=filename.chk
#p scf=(maxcycle=300) sp pop=(nbo, full) M06/6-311+G** ExtraLinks=L608 nosym int=ultrafine

filename

charge multipl
coordinates

-54

[Input 2]
%nprocshared=1
%mem=16GB
%chk=filename.chk
# M06/6-311+G** ExtraLinks=L608

filename

charge multipl
coordinates

-54

Re: Error termination of Multiwfn during Shubin Liu's EDA

dummy@example.com (sobereva) — Thu, 09 Oct 2025 14:18:09 +0000

The input file is problematic. Please carefully compare your file and corresponding example file in Multiwfn manual. If you cannot identify the reason, please provide your fch and .out file, either via forum or E-mail, I will check.

Error termination of Multiwfn during Shubin Liu's EDA

dummy@example.com (wham09) — Thu, 09 Oct 2025 13:50:31 +0000

Dear all,

I loaded my .fch file to Multiwfn, chose option 21 / suboption 2 for Shubin Liu's EDA, then loaded my .out file (with ExtraLinks=L608 input). Then I saw the error message (I uploaded the screenshot file) then the Multiwfn immediately terminated.

What should I do?