From owner-chemistry@ccl.net Tue Nov  8 09:29:00 2011
From: "Vel Murugan G murugan4chemistry],[gmail.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: TDDFT calculation for a metal complex
Message-Id: <-45838-111108090238-21689-2HvhIEUMNt6hhT6fjhJV6w:server.ccl.net>
X-Original-From: "Vel Murugan G" <murugan4chemistry]-[gmail.com>
Date: Tue, 8 Nov 2011 09:02:34 -0500


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 G