From owner-chemistry@ccl.net Mon Feb 2 08:47:01 2009 From: "shaija banarji punnekkeveliyil shaijabanarji=-=gmail.com" To: CCL Subject: CCL:G: error message Message-Id: <-38536-090202063310-19987-lSavQdbgNqz9rAZl5pJVWQ(0)server.ccl.net> X-Original-From: "shaija banarji punnekkeveliyil" Date: Mon, 2 Feb 2009 06:33:06 -0500 Sent to CCL by: "shaija banarji punnekkeveliyil" [shaijabanarji[A]gmail.com] I have submitted a job of finding the transition state geometry under density functional theory using the keyword opt=(qst2 maxcycle=300,addredun) test.but it is showing an error message Error termination request processed by link 9999 Error termination via Lnk1e in /root/g03_src/g03/l9999.exe can you please give a solution for this problem shaijabanarji|a|gmail.com From owner-chemistry@ccl.net Mon Feb 2 09:22:01 2009 From: "Mariya Rashida maria_al_rashida++hotmail.com" To: CCL Subject: CCL:G: NMR SSCC via G03W Message-Id: <-38537-090202053818-16570-rzScLnB16JK1ng4xaeSNwg]*[server.ccl.net> X-Original-From: "Mariya Rashida" Date: Mon, 2 Feb 2009 05:38:14 -0500 Sent to CCL by: "Mariya Rashida" [maria_al_rashida[*]hotmail.com] Hi all, I wanna calculate the NMR SSCC (Spin spin coupling constants)via g03w, i invoke the calculations using the "magic-words!" nmr=spinspin, and i DO GET THE RESULTS, the problem is HOW DO I INTERPRET THEM ???? I get some terms like FC (fermi contact), PSO, DSO and SD. I know FC is important but NOW WHAT ??? how do i calculate J in Hz from this data ??? P.S can anyone recommend appropriate literature relating to this problem i.e., SSCC in g03w? From owner-chemistry@ccl.net Mon Feb 2 10:26:00 2009 From: "xunlei ding dingxunlei||gmail.com" To: CCL Subject: CCL:G: error message Message-Id: <-38538-090202101630-31926-cHemL0Y00NJ7ZZYKpnNMFg,+,server.ccl.net> X-Original-From: xunlei ding Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=GB2312 Date: Mon, 2 Feb 2009 23:16:18 +0800 MIME-Version: 1.0 Sent to CCL by: xunlei ding [dingxunlei(0)gmail.com] HI, Error at link 9999 means the optimization is not finished within the settting steps. Since the maxcyc is already quite large in your calculation (300), I think you should check the last geometry to see whether it is close to what you want. Best regards, Ding 2009/2/2 shaija banarji punnekkeveliyil shaijabanarji=3D-=3Dgmail.com : > > Sent to CCL by: "shaija banarji punnekkeveliyil" [shaijabanarji[A]gmail.c= om] > I have submitted a job of finding the transition state geometry under den= sity functional theory using the keyword opt=3D(qst2 maxcycle=3D300,addredu= n) test.but it is showing an error message > Error termination request processed by link 9999 > Error termination via Lnk1e in /root/g03_src/g03/l9999.exe > > can you please give a solution for this problem > > > > shaijabanarji]=3D[gmail.com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 ------------------------------------------------------ Xun-Lei Ding Associate Research Professor of Physical Chemistry State Key Lab for Struct. Chem. of Unstable and Stable Species Institute of Chemistry, The Chinese Academy of Sciences Zhongguancun North First Street 2=A3=AC Beijing 100190, P. R. China Phone 86-10-62568330 Fax 86-10-62559373