From owner-chemistry@ccl.net Mon Aug 10 00:21:00 2009 From: "mas iwan yuhidmaster_._yahoo.com" To: CCL Subject: CCL: EOF while reading ECP pointer card Message-Id: <-39960-090810001829-19116-l/GvznfEo2jKzjpeqd4OjQ _ server.ccl.net> X-Original-From: "mas iwan" Date: Mon, 10 Aug 2009 00:18:25 -0400 Sent to CCL by: "mas iwan" [yuhidmaster]=[yahoo.com] Sent to CCL by: "Ol Ga" [eurisco1++pochta.ru] Dear mas iwan, By me your input file was executed normally. I guess You should add 5 Spaces after ECP description section like al o 0 6-31g **** pt 0 lanl2dz {blank Line} {blank Line} {blank Line} {blank Line} {blank Line} Sincerely, Ol Ga TO : "OL GA" Thanks for your suggestion, my problem was solved From owner-chemistry@ccl.net Mon Aug 10 00:55:00 2009 From: "Morad M El-Hendawy M80elhendawy(a)yahoo.com" To: CCL Subject: CCL:G: error message Transition metal Porphyrin complex Message-Id: <-39961-090810004419-29516-WwT77FUxWHB/MUd4IDudjg*server.ccl.net> X-Original-From: "Morad M El-Hendawy" Date: Mon, 10 Aug 2009 00:44:14 -0400 Sent to CCL by: "Morad M El-Hendawy" [M80elhendawy:yahoo.com] Hi every body, I have a problem regarding the geometry optimization of transition metal porphyrin complex using Gaussian 9. Here the head and tail of output are: The head: %chk=Co-Porph.chk %mem=6GB %nproc=8 Will use up to 8 processors via shared memory. ----------------------------------------------- # opt=TIGHT b3lyp/6-311g(d,p) geom=connectivity ----------------------------------------------- The tail: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Now, why the program stopped here and what is the suggested solution? I will be apperciated for your help kind regards, Morad El-Hendawy UCD, Ireland From owner-chemistry@ccl.net Mon Aug 10 07:06:01 2009 From: "Rajarshi Guha rajarshi.guha[#]gmail.com" To: CCL Subject: CCL: The CINF Best Presentation Award Symposium at the National ACS Meeting in DC Message-Id: <-39962-090809234252-16947-9TmMKF1By5VFzWHVWrPAjw%%server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Sun, 9 Aug 2009 22:40:02 -0400 Mime-Version: 1.0 (Apple Message framework v935.3) Sent to CCL by: Rajarshi Guha [rajarshi.guha#gmail.com] Apologies if you have already received this on other mailing lists. The Fall ACS meeting in Washington DC is nearly upon us. I'd like to bring attention to a new item in the CINF program - the Best Presentation Award Symposium. This symposium is actually one of the symposia in the program that was selected to be the award symposium. At the DC meeting this will be the "Chemical Text Mining and Public Molecular Databases" organized by Alex Tropsha and Antony Williams. Speakers will be judged by a panel of four judges and the winner will receive a ticket to the CINF Luncheon as well as $1000 towards travel and registration costs. This meeting will be the first instance of the Award Symposium and I am sure that this will be an exciting set of talks. Rajarshi Guha CINF Program Chair ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 ------------------------------------------------------------------- Q: What's polite and works for the phone company? A: A deferential operator. From owner-chemistry@ccl.net Mon Aug 10 07:44:02 2009 From: "Ol Ga eurisco1-,-pochta.ru" To: CCL Subject: CCL:G: error message Transition metal Porphyrin complex Message-Id: <-39963-090810074138-22834-m3s89A4AO6zSXjQVF+3R5g##server.ccl.net> X-Original-From: "Ol Ga" Date: Mon, 10 Aug 2009 07:41:34 -0400 Sent to CCL by: "Ol Ga" [eurisco1-*-pochta.ru] Dear Morad M El-Hendawy, You have a problem with a SCF procedure - very common situation with transition metal species. Pls, add in your route section SCF(xqc,vshift=100,maxcycle=512). I recommend you to use OPT(TIGHT,diis). Sincerely, Ol Ga Sent to CCL by: "Morad M El-Hendawy" [M80elhendawy:yahoo.com] Hi every body, I have a problem regarding the geometry optimization of transition metal porphyrin complex using Gaussian 9. Here the head and tail of output are: The head: %chk=Co-Porph.chk %mem=6GB %nproc=8 Will use up to 8 processors via shared memory. ----------------------------------------------- # opt=TIGHT b3lyp/6-311g(d,p) geom=connectivity ----------------------------------------------- The tail: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Now, why the program stopped here and what is the suggested solution? I will be apperciated for your help kind regards, Morad El-Hendawy UCD, Ireland From owner-chemistry@ccl.net Mon Aug 10 21:58:01 2009 From: "Alessandra Mattei ale.mattei^uky.edu" To: CCL Subject: CCL:G: Counterpoise method Message-Id: <-39964-090810175046-32441-yWOzGPw9yPL7qoCuEGDOdg__server.ccl.net> X-Original-From: "Alessandra Mattei" Date: Mon, 10 Aug 2009 17:50:42 -0400 Sent to CCL by: "Alessandra Mattei" [ale.mattei.]=[.uky.edu] Dear CCL subscribers, I am using Counterpoise method in G03 to calculate the energy of intermolecular interaction between two molecules (A and B). The output file gives 5 energy terms: dimer (Eab), monomers with ghost functions (Ea* and Eb*), monomers without ghost functions(Ea and Eb) energies. At the end of the file there are the CP corrected energy and BSSE for the interaction energy. Based on these values, what is the formula to calculate the intermolecular energy? Thanks for your help. Alessandra Mattei University of Kentucky Department of Pharmaceutical Sciences 725 Rose St. Lexington, KY 40536