From owner-chemistry@ccl.net Mon May 13 08:07:01 2013
From: "mala alhaji sainna alhajisainna _ yahoo.co.uk" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: b3lyp*
Message-Id: <-48678-130513055545-9491-UNx87URgxW7cVfCZQnK2iA^server.ccl.net>
X-Original-From: "mala alhaji  sainna" <alhajisainna()yahoo.co.uk>
Date: Mon, 13 May 2013 05:55:43 -0400


Sent to CCL by: "mala alhaji  sainna" [alhajisainna*|*yahoo.co.uk]
Hi Everyone,

I will highly appreciate it if some one can guide me on how to use the b3lyp* functional; I tried getting 
an iop for it on the gaussian website but it doesnt seems to be there and i am not sure how it is used.

Many thanks,
Mala 
The University of Manchester


From owner-chemistry@ccl.net Mon May 13 09:04:00 2013
From: "Norberto Monteiro norbertokv%%gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: Coupled Cluster Density Matrix
Message-Id: <-48679-130513090155-17960-7+o9sKLPXz9K/f1lOUqILg^server.ccl.net>
X-Original-From: "Norberto  Monteiro" <norbertokv===gmail.com>
Date: Mon, 13 May 2013 09:01:54 -0400


Sent to CCL by: "Norberto  Monteiro" [norbertokv(a)gmail.com]
I wonder if the software NWCHEM can generate the file .wfn or the density matrix through CCSDT method.

Best regards,

Norberto Monteiro - norbertokv/a\gmail.com


From owner-chemistry@ccl.net Mon May 13 23:49:00 2013
From: "huma khalid humakhalid844-#-yahoo.com" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL: HOMO and LUMO energies
Message-Id: <-48680-130506154941-3390-/CNABjWP+3T+vqJhpMnUOQ---server.ccl.net>
X-Original-From: "huma  khalid" <humakhalid844.---.yahoo.com>
Date: Mon, 6 May 2013 15:49:36 -0400


Sent to CCL by: "huma  khalid" [humakhalid844]*[yahoo.com]
kindly tell me how to calculate HOMO and LUMO energies. i have to calculate 
these energies from UV-outputs