From owner-chemistry@ccl.net Sat Jun 14 03:21:01 2008
From: "Naren . . narendrax]*[gmail.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: open computing facility request
Message-Id: <-37155-080614031720-16647-cpWdPYH63L+A084ENr3Iow:server.ccl.net>
X-Original-From: "Naren . ." <narendrax=gmail.com>
Date: Sat, 14 Jun 2008 03:17:16 -0400


Sent to CCL by: "Naren . ." [narendrax[#]gmail.com]
I want to do some CCSD , EOM-CCSD calculations on 90 and 78 electron species with a good basis set. Any one knows about any open computing facility available for doing computational chemistry work. If so please let me know.

Narendra 
Goa university


From owner-chemistry@ccl.net Sat Jun 14 13:13:01 2008
From: "Antonio G De Crisci antonio.decrisci-*-utoronto.ca" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL: GAMESS multi-core calculation (Quad Core)
Message-Id: <-37156-080614131132-15891-yOIMAzT1i2vsc9YQLmHb/w(-)server.ccl.net>
X-Original-From: "Antonio G De Crisci" <antonio.decrisci%x%utoronto.ca>
Date: Sat, 14 Jun 2008 13:11:28 -0400


Sent to CCL by: "Antonio G De Crisci" [antonio.decrisci:_:utoronto.ca]
Hello all,

I'm running PC GAMESS on a quad-core computer (9300 chip set, windows XP) so naturally, I would like to use all 4 cores in the calculation.

Typing in the keyword "mklnp=4" in the $system line, and running the input file executes the calculation just fine. Just below the header in the out put file, it does say number of cores/packages = 4, HOWEVER, in the task manager, total CPU usage is still only ~25%. 

It seems that its still using only 1 core. Would anyone know why this is happening? Do I have to do something else?

Best Regards,
Anthony
University of Toronto


From owner-chemistry@ccl.net Sat Jun 14 20:33:00 2008
From: "Antonio G De Crisci antonio.decrisci(0)utoronto.ca" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: how to treat Cu(II): basis set
Message-Id: <-37157-080614203046-11124-Su6PSnpgL+44fomx1Q5LfQ|,|server.ccl.net>
X-Original-From: "Antonio G De Crisci" <antonio.decrisci.|,|.utoronto.ca>
Date: Sat, 14 Jun 2008 20:30:43 -0400


Sent to CCL by: "Antonio G De Crisci" [antonio.decrisci[]utoronto.ca]

Hello All,

Being d9, what would be most accurate way to approach a geometry optimization of a cationic complex that contains Cu(II) atoms? Would adding diffuse and/or polarized functions to existing ECP basis set (such as LANL2DZ  at UB3LYP method) be necessary? If so, to what extent?

Thank you,
Anthony