Dear Billy Wayne McCann;

Thank you very = much for your help!

Best regards,

H.LOUANAS=

<= /div>

---465306818-1660350827-1367052468=:11508-- From owner-chemistry@ccl.net Sat Apr 27 10:32:00 2013 From: "Patrik Rydberg pry^^^sund.ku.dk" To: CCL Subject: CCL: I have a problem with the singlet optimization Message-Id: <-48617-130427024235-1483-P8kL3WMZvVRsvCjv3vv8LA~~server.ccl.net> X-Original-From: Patrik Rydberg Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 27 Apr 2013 06:42:22 +0000 MIME-Version: 1.0 Sent to CCL by: Patrik Rydberg [pry-$-sund.ku.dk] Hi Mohammed, Most likely this is due to the fact that porphyrin metal complexes are rarely true singlets, but need to be computed as open shell singlets. Patrik Rydberg -------------------------------------------------------------------------- Patrik Rydberg, Associate Professor, Ph.D. Biostructural Research Group Department of Drug Design and Pharmacology Faculty of Health and Medical Sciences University of Copenhagen DK-2100 Copenhagen http://www.farma.ku.dk/index.php/Patrik-Rydberg/5304/0/ > -----Original Message----- > From: owner-chemistry+pry==sund.ku.dk]~[ccl.net [mailto:owner- > chemistry+pry==sund.ku.dk]~[ccl.net] On Behalf Of Mohammed > Abdelhameed chemist.msaleh() yahoo.com > Sent: 27. april 2013 04:59 > To: Patrik Rydberg > Subject: CCL: I have a problem with the singlet optimization > > > Sent to CCL by: "Mohammed Abdelhameed" > [chemist.msaleh%a%yahoo.com] Hello Madam/sir > > I have a problem with the singlet optimization of my compound which is > Znporphyrin-pd-Znporphyrin as the following: > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= > 500 IOpCl= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > I1Cent= 4 NGrid= 0. > Petite list used in FoFCou. > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > > I am new to the world of computational Chemistry.Would someone help me > to solve this problem in a simple way please? > my input file has the following entry data: > > %NProcShared=24 > %NProcLinda=8 > %mem=8GB > %chk=zn-pd-zn.chk > # opt=z-matrix b3lyp/genecp scrf=(solvent=thf) > > Thank you in advance for your help > MOKA Abdo > chemist.msaleh_._yahoo.com > Shrbrooke ,CanadaTo > recover the email address of the author of the message, please change the > strange characters on the top line to the ]~[ sign. You can also look up the X- > Original-From: line in the mail header.> > From owner-chemistry@ccl.net Sat Apr 27 11:08:00 2013 From: "Hanane Louanas hananelouanas_._yahoo.fr" To: CCL Subject: CCL:G: smd/iefpcm Message-Id: <-48618-130427044631-25085-d/3SCY4FZw7ewJJJDPi/3A__server.ccl.net> X-Original-From: "Hanane Louanas" Date: Sat, 27 Apr 2013 04:46:30 -0400 Sent to CCL by: "Hanane Louanas" [hananelouanas()yahoo.fr] Dear Billy Wayne McCann; Thank you very much for your help! Best regards, H.LOUANAS De : Billy McCann bwm0005 ~ tigermail.auburn.edu : "Louanas, Hanane " Envoy le : Jeudi 25 avril 2013 20h46 Objet : CCL:G: smd/iefpcm Read about the SMD implicit solvation model here. Marenich, A. V, Cramer, C. J., & Truhlar, D. G. (2009). Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. The Journal of Physical Chemistry. B, 113(18), 637896. doi:10.1021/jp810292n And, no, you cannot use the keywords smd and iefpcm at the same time, for reasons which will become apparent when you read the paper. Also, read the link below. http://www.gaussian.com/g_tech/g_ur/k_scrf.htm BW ++++++++++++++++++++++++ Billy Wayne McCann, Ph.D. Acevedo Research Auburn University, AL bwayne on irc.freenode.net ++++++++++++++++++++++++ > From: owner-chemistry+bwm0005==auburn.edu-*-ccl.net [mailto:owner- chemistry+bwm0005==auburn.edu-*-ccl.net] On Behalf Of hanane Louanas hananelouanasa/yahoo.fr Sent: Thursday, April 25, 2013 9:10 AM To: Billy McCann Subject: CCL: smd/iefpcm Dear all, I'm looking for the difference between SMD and IEFPCM ? Is that I can use both at the same time keywords (smd/iefpcm)? Best regards, H.Louanas