Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Offline
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.
Offline
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
Offline
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
Offline
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.
Offline
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.
Offline
I just sent you an email with the .out & .fch files attached.
Offline