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Re: convert chk to fchk file

dummy@example.com (sobereva) — Wed, 28 Aug 2024 06:22:58 +0000

rpkcompchemist wrote:

Dear Tian Lu:
I obtained chk file from cluster system (linux version of g-16), I tried to convert the chk into fchk using windows version of g-16 but the utility says something like below:
****
Bad file opened by FileIO: Unit=1 I= 2 FPrev=***** FCur= 0.
FileIO: IOper= 9 IFilNo(1)= 1 Len= 0 IPos= 0 Q= 10167860
Bad file opened by FileIO: Unit=1 I= 2 FPrev=***** FCur= 0.
FileIO: IOper= 9 IFilNo(1)= 1 Len= 0 IPos= 0 Q= 10167860
Error termination in NtrErr:
NtrErr Called from FileIO.
****
Can you help me to solve the problem.

You need to use the formchk in G16 Linux version to convert. Notice that chk file is not cross-platform.

Re: convert chk to fchk file

dummy@example.com (rpkcompchemist) — Wed, 28 Aug 2024 05:51:01 +0000

Dear Tian Lu:
I obtained chk file from cluster system (linux version of g-16), I tried to convert the chk into fchk using windows version of g-16 but the utility says something like below:
****
Bad file opened by FileIO: Unit=1 I= 2 FPrev=***** FCur= 0.
FileIO: IOper= 9 IFilNo(1)= 1 Len= 0 IPos= 0 Q= 10167860
Bad file opened by FileIO: Unit=1 I= 2 FPrev=***** FCur= 0.
FileIO: IOper= 9 IFilNo(1)= 1 Len= 0 IPos= 0 Q= 10167860
Error termination in NtrErr:
NtrErr Called from FileIO.
****

Can you help me to solve the problem.

Re: convert chk to fchk file

dummy@example.com (sobereva) — Sun, 04 Jul 2021 01:02:10 +0000

You can use formchk utility in Gaussian package to convert chk to fch/fchk. See beginning of chapter 4 of Multiwfn manual for detail.

In the examples in Multiwfn manual, when .out is used as input file, you can also use .log or .LOG.

convert chk to fchk file

dummy@example.com (Diae) — Sat, 03 Jul 2021 13:53:56 +0000

Hello every one.
I need to convert chk to fchk file for plotting TDM card
I want also to know if multiwfn accepts the .LOG file or just .log and .out as input files.
King regards.