Hello all
is it possible to visualize HOMO and LUMO orbitals with 6-311G++ (d,p) using gaussview 5.0? I used to visualize HOMO and LUMO result from (*.chk) file of LanL2DZ basis, but with 6-311G++ (d,p) basis I can't open (*.chk) file and it's not allowed to visualize it from .log file I can only see the thier values.
here in the attached picture is the error that I get when I opened the chk file.
thanks in advance
Can you please check the following solution and let us know:
https://joaquinbarroso.com/2014/05/07/if-a-fchk-file-wont-open-in-gaussview5-0/
Hi Nadjiba Zegheb
Do you write 6-311G++(d,p) basis set in route section before running of Gaussian?
You should re-optimize your job using 6-311++G(d,p) in another name in your folder.
Best regards
You can generate .chk file again and then you can visualize the desired MO's.
A detailed explation is discussed here for the error in case required: http://www.ccl.net/cgi-bin/ccl/message-new?2012+07+18+005
hello all and thanks for your responses
it doesn't work, I couldn't generate .fchk from .chk file, you can see the problem in the attached picture.
Mr Krzysztof Beć what is the binary chk file?
For some reason your .chk seems to be damaged.
I think the easiest way would be to make singlepoint calculation on optimised geometry and try once again with new .chk
.chk - is binary file. It is not designed for human-reading and pretty few programs can handle it. For all other software it has to be converted to .fchk
It has finished properly I have that problem with more than 20 molecules.
Nadjiba Zegheb as suggested by Dmitry Sharapa do that, and try to convert that to fchk, it better to generate the MO from fchk. if there is any problem for the .fchk then please write.
You can always convert the .chk file to .fchk file by the procedure outlined above. Then open the .fchk file in any notepad editor, and set the number of orbitals and electronic states to the same number. Then save the .fchk file and open it in Gauss View.
thank you all, I finally got the result,I converted the chk file to fchk file and followed that " http://www.ccl.net/cgi-bin/ccl/message-new?2012+07+18+005 "
but the problem I wasn't doing that in the same PC, because different PC has different architecture so .chk generated in one PC will be considered as damaged in another one, as Mr Turbasu Sengupta said.
Thanks Mr Turbasu Sengupta again.
Difference has to be really significant. Different bit versions? Otherwise its hard for me to see the case. I was converting on Windows PC .chk files that were generated on Linux clusters without actual problems.
yes Dmitry Sharapa you're right, I tried it and it worked but with single point energy's .chk file as you have said before.
best regards.
- Badges
- Science topic
- Similar topics
- Filing