From owner-chemistry _-at-_)ccl.net Tue Nov 8 10:38:00 2011 From: "=?Windows-1252?Q?J=FCrgen_Gr=E4fenstein?= jurgen===chem.gu.se" To: CCL Subject: CCL:G: TDDFT calculation for a metal complex Message-Id: <-45840-111108100054-16806-HkmEub7IhojocbVikFbplg[-]server.ccl.net> X-Original-From: =?Windows-1252?Q?J=FCrgen_Gr=E4fenstein?= Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="Windows-1252" Date: Tue, 8 Nov 2011 15:58:45 +0100 MIME-Version: 1.0 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, JÃŒrgen 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