CCL:G: PES for 4,4'-bipyridine
- From: "Xu Wang" <xwang6,,uky.edu>
- Subject: CCL:G: PES for 4,4'-bipyridine
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