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#1 2025-10-09 13:50:31

wham09
Member
Registered: 2025-09-19
Posts: 17

Error termination of Multiwfn during Shubin Liu's EDA

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.

error-message.png

What should I do?

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#2 2025-10-09 14:18:09

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 2,114
Website

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

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.

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#3 2025-10-09 14:29:23

wham09
Member
Registered: 2025-09-19
Posts: 17

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

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

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#4 2025-10-09 14:35:20

wham09
Member
Registered: 2025-09-19
Posts: 17

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

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

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#5 2025-10-10 06:17:58

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 2,114
Website

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

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.

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#6 2025-10-10 06:25:53

wham09
Member
Registered: 2025-09-19
Posts: 17

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

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.

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#7 2025-10-10 08:55:32

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 2,114
Website

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

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

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#8 2025-10-10 12:04:40

wham09
Member
Registered: 2025-09-19
Posts: 17

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

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

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