CCL:G: GaussView Error : CConnectionGFCHK::ParseGFCHK()



Hi Hyunbok Lee,

I don't exactly know the difference, I guess that it should be related to the fact that in some cases the whole set of basis functions are not independent (i.e. some of them are just a linear combination of the rest). Therefore, gaussian makes the distinction between the total number of basis functions ("basis functions") and the number of those linearly independent ("independent basis functions"). Normally, I have the same number in both sets (i.e. all basis functions are linearly independent). Obviously, when there is a difference, both sets will give rise to the same results so the smaller one ("independent basis functions") is taken for computational efficiency.

The problem seem to strive in how gaussview gets the number of functions to be read, as it apparently get it from "Number of basis functions" while in the chk file the information refers to the independent set. For example, in your case, if you go to Line Number 1737, as the error says, you'll see the number of Alpha Orbital Energies equals the "Number of independent basis functions" (recall that within the Rothaan-Hall approach, one obtains the same number of molecular orbitals as basis functions where used) not the "Number of basis functions". As the program was expecting a larger number of orbital energies than the actual one, it sorts out that error.

Well, this is just my appreciation (so error-prone) and still did not answer why one can get such linear dependencies in the basis set. But hope it gives you an idea to start with.

Javier

El 18/07/12 08:50, Hyunbok Lee mutebeat*|*gmail.com escribió:
Dear Javier,


I did as you commented, and the I can open the fch file !
I sincerely appreciate your kind response.

I'm sorry but could you tell me about what is the difference between
"basis functions" and "independent basis functions" ?


Best regards,

Hyunbok Lee


On Tue, Jul 17, 2012 at 6:24 PM, Javier Cerezo jcb1-*-um.es <owner-chemistry[a]ccl.net> wrote:

Sent to CCL by: Javier Cerezo [jcb1- -um.es]
It seems to be a bug in your gv version (I also have the same problem). The workaround I'm using is:

1) Convert your chk in fchk: formchk yourfile.chk

2) Inspect the fchk file. Near the header you have info about number of basis set. The problem (at least in my case) arises when "Number of basis functions" is not the same as "Number of independent basis functions". To make it work you need to edit the file making Number of basis functions=Number of independent basis functions.

The edited fchk file should be opened with no problems by gv.

Javier


El 17/07/12 09:48, Hyunbok Lee mutebeat!^!gmail.com escribió:

Sent to CCL by: "Hyunbok  Lee" [mutebeat||gmail.com]
Deal all,

I opened chk file on GaussView, but it showed following error message:

CConnectionGFCHK::Parse_GFCHK()
Missing or bad data: Alpha Ortbial Energies
Line Number 1737

I think the calculation is done without a problem.
What is the problem? and what is the meaning of this error message?
Any advise will be appreciated.

Thanks in advance.

Hyunbok Lee>




--
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434




--
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434