If a .fchk file wont open in GaussView5.0

I’ve found the following error regarding the opening of .fchk files in GaussView5.0.

CConnectionGFCHK::Parse_GFCHK()
Missing or bad data: Alpha Orbital Energies
Line Number 1234

The error is prevented to a first approximation (i.e. it at least will allow GV to open and visualize the file but other issues may arise) by opening the file and modifying the number of basis functions to equal the number of independent functions (which is lower)

FILE HEADER 
FOpt RM062X 6-311++G(d,p) 
Number of atoms I 75
Info1-9 I N= 9
 163 163 0 0 0 110
 2 18 -502
Charge I 0
Multiplicity I 1
Number of electrons I 314
Number of alpha electrons I 157
Number of beta electrons I 157
Number of basis functions I 1199
Number of independent functions I 1199
Number of point charges in /Mol/ I 0
Number of translation vectors I 0
Atomic numbers I N= 75
... ...
... ...

Once both numbers match you can open the file normally and work with it. My guess is this will continue to happen with highly polarized basis sets but I need to run some tests.

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About joaquinbarroso

Theoretical chemist in his early thirties, in love with life and deeply in love with his woman. I love science, baseball, literature, movies (perhaps even in that order). I'm passionate about food and lately wines have become a major hobby. In a nutshell I'm filled with regrets but also with hope, and that is called "living".

Posted on May 7, 2014, in Computational Chemistry, Gaussian, Tricks, Visualization, White papers and tagged , , , , , , , , , , , , . Bookmark the permalink. 17 Comments.

  1. CConnectionGFCHK::Parse_GFCHK()
    Missing or bad data: Rbond
    Line Number 1234

    error is coming some times . so any way to get out of it ? please help.

  2. how i can open chk file to make the change ,it wasn’t open

    • You cannot open a chk file. You first need to format it into an fchk file, then you can edit that one with any text editor of your choice.
      Use the formchk utility from Gaussian to do so.
      I hope this helps!

  3. Ahmed Ibrahim

    CConnectionGFCHK::Parse_GFCHK()
    Missing or bad data: Rbond
    Line Number 1234

    error is coming some times . so any way to get out of it ?

    Any recommendation is highly appreciated

  4. CConnectionGFCHK::ReadFile()
    Cannot Find file

    error occurs when opening spin broken symmetry .chk file in gauss view5.
    please suggest the solution.

  5. Can you help me ? I will be a grateful to you.My question is
    CConnectionGFCHK::Parse-GFCHK()
    Missing or bad data:Dipole Moment
    Line Number 11934

  1. Pingback: Some .fchk files wont open in GaussView5.0 (Update) | Dr. Joaquin Barroso's Blog

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