From owner-chemistry@ccl.net Mon Jan 16 16:27:00 2006 From: "Xu Wang xwang6+*+uky.edu" To: CCL Subject: CCL:G: PES for 4,4'-bipyridine Message-Id: <-30519-060116120847-23198-7h+0ITqyyx1mi5cFVsm06A^^^server.ccl.net> X-Original-From: "Xu Wang" Sent to CCL by: "Xu Wang" [xwang6[#]uky.edu] Hey, Before I had the question about the PES (potential energy surface) scan for the 2,2'-bipyridine with respect to the dihedral angle of both pyridine rings. Some of you helped me out about that at the time. I really appreciate it! These days, I am doing a similar calculation for 4,4-bipyridine. I have gotten the PES curve using the B3LYP method. When I was trying to perform the scan with the MP2 method and practically the same input file, I got an error message as follows: PROGRAM ABORTED : IEEE inexact result PROCEDURE TRACEBACK: (0) 0x4000000000156a50 FTN_GETARITRAP + 0x570 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (1) 0x40000000001577d0 U_CATCH_ARITHMETIC_TRAP + 0x3b0 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (2) 0xe000000190002660 _user_sendsig + 0x2660 [***_Kernel_Gateway_***] (3) 0x40000000005a8262 ipopvc_ + 0xe2 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (4) 0x4000000000597ab0 caldsu_ + 0x46d0 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (5) 0x40000000008432d0 harfok_ + 0xb90 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (6) 0x40000000007f8bd0 atharmo_ + 0xd00 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (7) 0x40000000007f2180 findco_ + 0x3c0 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (8) 0x4000000000153fe0 window_ + 0x3dd0 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (9) 0x40000000000f77c0 _start + 0x1c0 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe] (10) 0xc00000000004e070 main_opd_entry + 0x50 [/usr/lib/hpux64/dld.so] I dont have any idea about this. Any suggestions or comments are appreciated! FYI, OPT=ModRedundant and Nosymm were used. The basis set was 6-311+G(d,p). Thanks, Xu --- Wang Xu Department of Chemistry, University of Kentucky (O)859-257-6150