I am trying to convert my checkpoint file for a geometry optimization calculation into a formatted checkpoint file.
I am using the command
$ formchk filename.chk filename.fchk
as suggested in the Gaussian manual.
However, the fchk file is not being generated and I get an error saying route card not found.
I assume I need to add something more in the input file?
Did you put the command in the input file?
You should use the commandline after the job finished. The inputfile must contain ÷chk=filename.
formchk is a separate program (found in /g09/ or /g16/ directory) and you should use it after your calculations are finished. So first, run a standard gaussian job and make sure to save the checkpoint file (you need a separate line above the # command line, stating %Chk=file , see https://gaussian.com/link0/).
When the job finishes check if the chk file has been created and then run the formchk from the command line to convert chk to fchk.
Ameya Burde
The .chk file can be easily converted into a formatted form .fchk using FORMCHK utility in Gaussian interface (see attached image):
1- Open main Gaussian window (not GaussView)
2- Click "Utilities"
3- click "formchk" option, locate your .chk file and Ok
4- Done !
NB: you need a checkpoint file (.chk) from your run. This is performed by adding a %chk=FILENAME.chk line to the top of the input file.
You don't need to add anything more in the input file. From the $ sign I assume you are using Linux OS and from the nature of error it appears that formchk command is executing without producing result. Is it happening with all the chk files or with some specific chk files? Can you open the .chk file in Gauss View?
Dear Ameya,
I have the same problem sometimes. It occurs because of the file and folder permissions in Linux.
Usually, the change of the folder for both formchk and chk file helps.
PS Don't forget to write the path to formchk.
Hello everyone
I am using Gaussian 16 installed in my college supercomputer and viewing the results using Gaussian view on my system. The supercomputer is generating both .log and .chk files for a job. I am using the .log or text file to view my results but now for drawing HOMO and LOMO I need to open the .chk file, but I am unable to open that file. I am getting an error saying can't find Gaussian formchk utility (attached image). Please help me.
Thanks in advance.
This error appears when there is no data in checkpoint file or system that you try to use does not fit system that was used to create chk file. Are you doing it on the same computer?
To convert .chk file to .fchk format, use the formchk module of the Gaussian program. For example, the following command converts the checkpoint file test.chk to the formatted checkpoint file test.fchk. To obtain the .chk file, you need to insert the “%chk=qst2.chk” script into the Gaussian input file.
formchk test.chk test.fchk
You can also visit the following webpage for the procedure.
https://sci.uok.ac.ir/m.irani/index_files/Page310.htm
If you are using the same system you can open a chk file.
If not, you must use the formchk tool to format the chk file into a fchk.
It can be found in the gaussian directory on the computer you're using as S. Xavier explains for windows os:
step1: go to gausian 09w page
step 2: click utilities
Step3: click Formchk
step 4- a window will open you have to select the check point to be formatted.
step 5: after the c/ scrach/ appears
step: open the formatted chk file in Notepad
check in the content: Number of basic functions
Number of independent functions
if not equal change the number into equal- save it
Step 6: go to again utilities-open formated chk point file- click UnFchk-wait till -C/09/scrach appears.
step7: close all the window and open the chk point as usual you will have no problem
If you are using Linux operating system,
Just open the terminal
open the Gaussian output directory using - cd
then use the following text to convert .chk file to .fchk file
formchk filename.chk filname.fchk
all the best
Just in case it was not solved. The command line to include the coordinates is:
formchk -3 filename.chk filename.fchk
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