On Mon, Jun 3, 2013 at 10:40 PM, RAMY EHAB romio= .1001-#-yahoo.com <owner-chemistry_+_= ccl.net> wrote:

Yes I'= m using Gaussian 09 :( ,, i will try on Gauss 03 !

--- On Mon, 6/3/13, Ba Tai Truong Truong.BaTai|*|chem.kuleuven.be <owner-chemis= try!A!ccl.net> = wrote:

From: Ba Tai Truong Truong.BaTai|*|chem.kuleuven.be <owner-chemistry= !A!ccl.net>
Subject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab "= ; <romio.1001!A!yahoo.com= >
Date: Monday, June 3, 2013, 11:13 AM

=20

Hi
Which version of gaussian are you using for generating chk file? Last time,= I made the chk. file by using G09 and in that case I can NOT open chk.file= by using Gaussview 3.x. But when I obtained chk.file with G03, it works we= ll.

Good luck

Dr. Truong Ba Tai
Division of Quantum Chemistry
Department of Chemistry
Katholike Universiteit Leuven
200F Celestijnenlaans
Leuven 3000
Belgium

Fro= m: owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be{}ccl.net [owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be{}ccl.net] on behalf of RAMY EHAB romio.100= 1 * yahoo.com [owner-chemistry{}ccl.net= ]
Sent: Monday, June 03, 2013 4:38 PM
To: Ba Tai Truong
Subject: CCL:G: Cam-b3lyb Homo and Lumo

No , i ran the calculations in th= e same machine but the Chk point files of Cam-B3lyp don't open and gave= me error !!

--- On Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry(!)ccl.net> wrote:

> From: Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry(!)ccl.net>
Subject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab " <romio.1001(!)yahoo.com>
Date: Sunday, June 2, 2013, 9:38 PM

Hi,
Did you run your calculation on some linux machine and wants to open t= he chk file in windows machine (or vice-versa)? If this is so, then it migh= t create problem. The chk file is machine-dependent, so the file generated = on one machine may not open on others. I've faced this problem. For this you need to save the formatted check= point file (using the option FChk in your route section).

On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ yahoo.com <owner-chemistry~~ccl.net> wrote:

Dear Mehboob : i already did that= but when i intended to open the check point file when working with Cam-B3l= yp , it doesn't open and told me that is an error ( cconneectionGFCHK)= =A0=A0

while working with B3lyp it opened with no problem !!

Is there any keyword for Cam-B3lyp ??

--- On Sun, 6/2/13, Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-|ccl.net> wrote:

> From: Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-|ccl.net>
Subject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab " <romio.1001|-|yahoo.com>
Date: Sunday, June 2, 2013, 12:41 AM

Dear RAMY EHAB,

If you are using Gaussian software then run a single point calculation= using the desired density functional method (Here CAMB3LYP) and basis set = (Here 6-31+G(d,p)) and save the checkpoint file. After the normal terminati= on of your job, generate the cube file for HOMO and LUMO using the checkpoint file. That's all.

Hope it helps.

Regards,

Mehboob

On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[yahoo.com <owner-chemistry|a|ccl.net>= wrote:

How to generate Homo and Lumo mol= ecular orbitals in the Ground-State using DFT method and Cam-B3lyb with bas= is set 6-31+(d,p) ?

--
Assoc. Prof. Ulrike Salzner
Department of Chemistr= y
Bilkent University
06800 Bilkent, Ankara