CCL:G: Cam-b3lyb Homo and Lumo

[Mehboob Alam <mehboob.cu{}gmail.com>]

 Hi,

Did you run your calculation on some linux machine and wants to open the chk file in windows machine (or vice-versa)? If this is so, then it might 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 checkpoint 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-B3lyp , it doesn't open and told me that is an error ( cconneectionGFCHK)  

while working with B3lyp it opened with no problem !!

Is there any keyword for Cam-B3lyp ??

--- On Sun, 6/2/13, Mehboob Alam http://mehboob.cu" target="_blank">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 termination 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 molecular orbitals in the Ground-State using DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?