CCL:G: L401 problem
- From: "Zhong jie liang"
<zjliang()mail.shcnc.ac.cn>
- Subject: CCL:G: L401 problem
- Date: Wed, 4 Nov 2009 20:43:14 -0500
Sent to CCL by: "Zhong jie liang" [zjliang__mail.shcnc.ac.cn]
Dear experts:
When I did ONIOM caculation. There was error message as follows:
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1
AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Spurious integrated density or basis function:
NE= 159 NElCor= 0 El error=7.68D-02 rel=4.83D-04 Tolerance=1.00D-03
Shell 49 absolute error=3.65D-02 Tolerance=1.20D-02
Shell 77 signed error=1.89D-04 Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /home_soft/home/simm14/program/g03/l401.exe
Can anyone give some suggestion?
Thanks!
Zhongjie Liang
zjliang,+,mail.shcnc.ac.cn