CCL:G: TDDFT calculation for a metal complex

 Sent to CCL by: =?Windows-1252?Q?J=FCrgen_Gr=E4fenstein?= [jurgen,+,chem.gu.se]
 Dear Velmurugan,
 You may need to specify
    Int=(Grid=UltraFine)
 to increase accuracy in the numerical XC-energy integrations.
 Best regards,
 Jürgen
 ________________________________________
 > From: owner-chemistry+jurgen.grafenstein==chem.gu.se(!)ccl.net
 [owner-chemistry+jurgen.grafenstein==chem.gu.se(!)ccl.net] On Behalf Of Vel
 Murugan G murugan4chemistry],[gmail.com [owner-chemistry(!)ccl.net]
 Sent: Tuesday, November 08, 2011 15:02
 To: GrÀfenstein, JÌrgen
 Subject: CCL:G: TDDFT calculation for a metal complex
 Sent to CCL by: "Vel Murugan G" [murugan4chemistry_+_gmail.com]
 Dear CClers
  I am doing a TDDFT calculation for a metal complex using the gen b3lyp (lanl2dz
 for metal and 6-31g* for remaining atoms) optimized geometry. The calculation
 ended with the following message.
  Spurious integrated density or basis function:
  NE= 384 NElCor=    0 El error=2.70D+01 rel=7.03D-02 Tolerance=1.00D-03
  Shell     6     absolute error=6.22D-10              Tolerance=1.20D-02
  Shell     2       signed error=5.59D-13              Tolerance=1.00D-01
  Inaccurate quadrature in CalDSu.
  Error termination via Lnk1e in C:\G03W\l801.exe at Tue Nov 08 00:09:06 2011
  My input file keywords are as follows:
  #p td=(nstates=10) b3lyp gen pseudo=read scf=(maxcyc=400)
  Please suggest me the solution.
  Thanks in advance.
  Velmurugan Ghttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt