Subject: CCL: TDDFT problem

From: zhijian WU <zjwu-.at.-ns.ciac.jl.cn>
Date: Wed, 29 Oct 2003 9:35:37 +0800

Hi, CCLers,

I am trying to calculate the vertical excited states of AuCl2 cluster, but my calculation fails with the error message "Cannot mix post-SCF and DFT". Does anybody tell me how to solve the problem? My second question is: is it now possible to optimize the structure using TDDFT?

input file:
-----------------------------
%mem=512mb
%chk=os2_tddft.chk
# b3lyp/lanl2dz opt scf=(maxcycle=1024)
 
Title Card Required
 
0  2
Au
Cl 1 R
Cl 1 R 2 180.0

R 1.8
 
--Link1--
%mem=512mb
%chk=os2_tddft.chk
#b3lyp/lanl2dz td=(nstates=5) scf=(direct,maxcycle=1024) density
geom=check guess=read
 
Title Card Required
 
0 2

-------------------

error message:

------------------

 Excited state symmetry could not be determined.
 Excited State   5:   ?Spin  -?Sym    1.6080 eV  771.04 nm  f=0.0000
     11B -> 17B        0.99359
 Cannot mix post-SCF and DFT.
 Error termination via Lnk1e in d:\G98W\l1002.exe.
 Job cpu time:  0 days  0 hours  1 minutes 12.0 seconds.
------------------

Thank you very much in advance for your help.

Best wishes,

Zhijian WU