CCL:G: TDDFT calculation for a metal complex
- From: "Vel Murugan G"
- Subject: CCL:G: TDDFT calculation for a metal complex
- Date: Tue, 8 Nov 2011 09:02:34 -0500
Sent to CCL by: "Vel Murugan G" [murugan4chemistry_+_gmail.com]
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.