From owner-chemistry@ccl.net Fri Feb 24 03:04:00 2012 From: "eurisco1::pochta.ru" To: CCL Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Message-Id: <-46365-120224025605-24070-jUeM7HpEtDb3J95ldP4UaQ:+:server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Fri, 24 Feb 2012 11:56:01 +0400 MIME-Version: 1.0 Sent to CCL by: [eurisco1(_)pochta.ru] Dear Reza Shojaei, I guess that keywords SCF(XQC,vshift=150,maxcycle=512) will be helpful. Sincerely, Ol Ga -----Исходное сообщение----- > From: Reza Shojaei shojaei81[-]gmail.com Sent: Friday, February 24, 2012 11:15 AM To: Ga, Ol Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Sent to CCL by: "Reza Shojaei" [shojaei81],[gmail.com] Yes, there is more explanations on the errors. for g09/l502 I got this message: Convergence failure -- run terminated. Error termination via Lnk1e in .../g09/l502.exe and for g09/l508.exe the message was: Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. Search did not lower the energy significantly. Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in ...../g09/l508.exe Reza > "Dr. Vitaly V. Chaban vvchaban**gmail.com" wrote: > > Sent to CCL by: "Dr. Vitaly V. Chaban" [vvchaban]^[gmail.com] > I suppose there should be more specific descriprion of your problem(s) > than just "g09/l508.exe and g09/l502.exe". > > -- > Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. > Univ. Rochester, Rochester, New York 14627-0216 > THE UNITED STATES OF AMERICA > > > > > On Thu, Feb 23, 2012 at 4:20 PM, Reza Shojaei shojaei81.:.gmail.com > wrote: > > > > Sent to CCL by: " Reza Shojaei" [shojaei81*gmail.com] > > Dear all, > > > > I do single point calculations on Biphenyl by Gaussian 09 using HPC but > > I > > have encountered with serious problems and all my attempts failed and I > > get > > g09/l508.exe and g09/l502.exe error messages. I have tried different > > keywords like scf=tight, scf(maxcycle=300), L508, scf=fermi, scf=xqc and > > scf=qc, but none of them succeed. does someone have any Idea to overcome > > this > > problem. your suggestions are highly appreciated.the input file is : > > > > %nproc=8 > > %mem=8gb > > # b3lyp/aug-cc-pvdz 6d 10f POP=FULL GFINPUT scf=qc > > > > Biphenyl twisted b3lyp mometum distribution > > > > 0 1 > > C 0.000000 0.000000 0.723101 > > C 0.000000 0.000000 -0.723101 > > C -0.158093 1.217136 1.466542 > > C -0.158093 -1.217136 -1.466542 > > C 0.158093 -1.217136 1.466542 > > C 0.158093 1.217136 -1.466542 > > C -0.166057 1.211550 2.847549 > > C 0.166057 -1.211550 2.847549 > > C -0.166057 -1.211550 -2.847549 > > C 0.166057 1.211550 -2.847549 > > C 0.000000 0.000000 3.549464 > > C 0.000000 0.000000 -3.549464 > > H -0.309412 2.160499 0.944666 > > H 0.309412 -2.160499 0.944666 > > H -0.309412 -2.160499 -0.944666 > > H 0.309412 2.160499 -0.944666 > > H -0.304449 2.143962 3.396690 > > H -0.304449 -2.143962 -3.396690 > > H 0.304449 2.143962 -3.396690 > > H 0.304449 -2.143962 3.396690 > > H 0.000000 0.000000 4.641585 > > H 0.000000 0.000000 -4.641585 > > > > > > Rezahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt