From owner-chemistry@ccl.net Wed Jul 18 03:25:00 2012 From: "Hyunbok Lee mutebeat*|*gmail.com" To: CCL Subject: CCL: GaussView Error : CConnectionGFCHK::ParseGFCHK() Message-Id: <-47220-120718025010-10946-50i9TPnimS6dO33TYRjcxg:_:server.ccl.net> X-Original-From: Hyunbok Lee Content-Type: multipart/alternative; boundary=000e0cdfdb529801fc04c515126f Date: Wed, 18 Jul 2012 15:50:03 +0900 MIME-Version: 1.0 Sent to CCL by: Hyunbok Lee [mutebeat-,-gmail.com] --000e0cdfdb529801fc04c515126f Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 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%%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=3DNumber 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 escribi=F3: > > 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 > > > > > -=3D This is automatically added to each message by the mailing script = =3D-> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --000e0cdfdb529801fc04c515126f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Javier,


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

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 <= span dir=3D"ltr"><owner-chemistry%%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 bas= is set. The problem (at least in my case) arises when "Number of basis= functions" is not the same as "Number of independent basis funct= ions". To make it work you need to edit the file making Number of basi= s functions=3DNumber 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 escribi=F3:

Sent to CCL by: "Hyunbok =A0Lee" [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



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY%%ccl.net or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message
E-mail to administrators: CHEMISTRY-REQUEST%%ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message http://www.ccl.net/chemistry/sub_u= nsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.= shtml
=A0 =A0 =A0ht= tp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/=



--000e0cdfdb529801fc04c515126f--