12 May 2014

575. Gaussview: CConnetctionGFCHK::Parse_GFCHK() Missing or bad data: Alpha Orbital Energies Line Number XXXX

I've been getting a fair number of errors when trying to open .fchk files with gaussview 4.x that I've generated using g09. In particular, I've been getting this:



Thinking that it might have something to do with the version of gaussview being too old, I tried gaussview 5.x, which throws the same error. Gaussview (4.x), by the way, runs fine in wine 1.7.

Turns out it's a poorly written piece of software -- gaussview can't properly parse output generated by gaussian. Great...neither piece of software is cheap. Better yet, gabedit does not have any issue reading the unmodified fchk file.

If you do need to use gview though, the solution is outlined here: http://www.ccl.net/cgi-bin/ccl/message-new?2012+07+18+005

Briefly, edit your fchk file and change the "Number of basis functions" to the same number as is shown for the "Number of independent functions" i.e. change
1 alpha 2 FOpt RB3PW91 Gen 3 Number of atoms I 101 4 Info1-9 I N= 9 5 89 86 0 0 0 100 6 2 18 -602 7 Charge I 7 8 Multiplicity I 1 9 Number of electrons I 530 10 Number of alpha electrons I 265 11 Number of beta electrons I 265 12 Number of basis functions I 2015 13 Number of independent functions I 2005 14 Number of point charges in /Mol/ I 0 15 Number of translation vectors I 0
to
1 alpha 2 FOpt RB3PW91 Gen 3 Number of atoms I 101 4 Info1-9 I N= 9 5 89 86 0 0 0 100 6 2 18 -602 7 Charge I 7 8 Multiplicity I 1 9 Number of electrons I 530 10 Number of alpha electrons I 265 11 Number of beta electrons I 265 12 Number of basis functions I 2005 13 Number of independent functions I 2005 14 Number of point charges in /Mol/ I 0 15 Number of translation vectors I 0
And that's it.

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