From owner-chemistry@ccl.net Fri Apr 26 23:13:00 2013 From: "Mohammed Abdelhameed chemist.msaleh() yahoo.com" To: CCL Subject: CCL: I have a problem with the singlet optimization Message-Id: <-48615-130426225831-15921-OY5BHCn8kkdRbyzhRUcRaA#%#server.ccl.net> X-Original-From: "Mohammed Abdelhameed" Date: Fri, 26 Apr 2013 22:58:30 -0400 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 ,Canada