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Re: cannot show the polarizability values

Alex Granovsky
gran@classic.chem.msu.su


Dear Patrick,

as to the output, stars are printed because the iterative procedure
used for the polarizability computations diverged.

If you send me (privately) your input file, I'd try to look deeper at this issue.

Kind regards,
Alex Granovsky


On Tue Jan 13 '15 3:20pm, Patrick SK Pang wrote
-----------------------------------------------
>I try to calculate the polarizability of DNA base pairs in water. The input is:
> $CONTRL RUNTYP=TDHF NOSYM=1 $END
> $CONTRL SCFTYP=RHF MAXIT=1000 $END
> $CONTRL DFTTYP=B3LYP1 $END
> $CONTRL ICHARG=-2 MULT=1 $END
> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END
> $SCF DIRSCF=.TRUE. NCONV=9 $END
> $SYSTEM TIMLIM=300000 MWORDS=200 $END
> $P2P P2P=.T. DLB=.T. $END
> $BASIS GBASIS=N31 NGAUSS=6 $END
> $BASIS NDFUNC=1 NPFUNC=1 $END
> $PCM SOLVNT=WATER $END
> $DATA
>Molecule specification
>C1

>However, the output cannot show the polarizability as follows. Please advise.
> MAXIMUM RESPONSE VECTOR ERROR= 2.674557E+46
> MAXIMUM RESPONSE VECTOR ERROR= 8.023672E+46
> MAXIMUM RESPONSE VECTOR ERROR= 2.407102E+47
>    ALPHA XX = ****************************** UA CONV. TO 4.81E+47 IN ** ITER.
>    ALPHA YX = ******************************
>    ALPHA ZX = ******************************


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