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Re: Error: non positive-defined subspace TD matrix!

Alex Granovsky
gran@classic.chem.msu.su


Dear Pasha,

this problem was in fact already discussed in this thread:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3d065bf82WTG-7771-1261+00.htm

and threads it refers to.

I'd suggest you to try TDA approximation to TDDFT.

Kind regards,
Alex

On Fri Apr 13 '12 5:40pm, Solntsev Pasha wrote
----------------------------------------------
>Dear Alex.

>I got this error in my TDDFT run. my input file is:
> $CONTRL SCFTYP=RHF RUNTYP=energy MAXIT=100 MULT=1
> exetyp=run ECP=read d5=.t.
> inttyp=hondo cityp=tddft
> icut=10 itol=30 dfttyp=b3lyp $END
> $tddft nstate=30 $end
> $SYSTEM TIMLIM=999999990 mwords=166 $END
> $BASIS extfil=.t. $END
> $SCF DIRSCF=.TRUE. fdiff=.f. $END
> $smp call64=.t.  $end
> $DATA
>.......

>Can i somehow affect that error?
>Thank you.
>PS.
>
>
>


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