From owner-chemistry@ccl.net Sat Jul  1 01:05:01 2006
From: "Bhabani S Mallik mbhabani[#]iitk.ac.in" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: Liq-liq interface in moldy
Message-Id: <-32057-060701010339-3476-4FLbPSpVsD1BMYpLsWbdUQ[A]server.ccl.net>
X-Original-From: "Bhabani S Mallik" <mbhabani++iitk.ac.in>
Date: Sat, 1 Jul 2006 01:03:33 -0400


Sent to CCL by: "Bhabani S Mallik" [mbhabani_-_iitk.ac.in]
Dear All,

Please help me how to run liq-liq interface simulation
in MOLDY.

regards,

Bhabani


From owner-chemistry@ccl.net Sat Jul  1 01:40:00 2006
From: "rajesh c rajesh_chinagandham^^^rediffmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: G03: Spin Multiplicity
Message-Id: <-32058-060701010428-3678-oFUubBI8b8HYIDholY4Ciw/a\server.ccl.net>
X-Original-From: "rajesh  c" <rajesh_chinagandham_+_rediffmail.com>
Date: Sat, 1 Jul 2006 01:04:25 -0400


Sent to CCL by: "rajesh  c" [rajesh_chinagandham(0)rediffmail.com]
Hi Users,
Greetings.
Sry if the question is too basic....
I am doing DFT calculations of Mn(+2,) interaction with an organic ligand(neutral).. 
Mn(+2) is  d5 system and the maximum spin is 5 (max. spin multiplicity is 6). Now depending on the crystal field and strength of the ligand.. the total spin of the system may vary ..right. 
So, is it that I have to try with all the spin multiplicities possible (in this case 6,4,2) for all the geometries that i am trying (i.e., different strucures with different sites of interaction)
Or is there a more better way of finding the true minima..
thanx in advance,
rajesh


From owner-chemistry@ccl.net Sat Jul  1 11:00:01 2006
From: "Dmitry Olefir oxyran . mail.ru" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: RI-CC programs
Message-Id: <-32059-060701025954-20827-QMI+zUiA/P/SfMUQD4Z+tw!A!server.ccl.net>
X-Original-From: "Dmitry  Olefir" <oxyran ~~ mail.ru>
Date: Sat, 1 Jul 2006 02:59:53 -0400


Sent to CCL by: "Dmitry  Olefir" [oxyran-x-mail.ru]
   Dear CCL members,

 I would like to know if there is any computational software that
will allow me to compute energy/gradient using coupled-cluster theory
within RI or R12 approximations (and also DF-LCCSD, FCCD methods...).
I heard, whether such computations are possible in program RICC. Does
anyone know something about this program and how it may be obtained?

 Thankful in advance,


 Dmitry.