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Re: Error with SODIIS=.T.

Alex Granovsky
gran@classic.chem.msu.su


Hi,

the type of this variable was recently changed to integer.
Valid values to try are 0, 1, and 2. Zero means no SODIIS,
while 1 and 2 selects a bit different implementations of SODIIS.

I'm sorry for this error in documentation.
It will be fixed in the next documentation release.

All the best,
Alex


On Thu Nov 28 '13 3:34am, Slawomir Janicki wrote
------------------------------------------------
>Hi,
>I get an error when I try to use the line:

> $SCF SODIIS=.T.  $END

>Relevant lines from the log file:

> ILLEGAL NAMELIST DATA FIELD
> **** ERROR READING INPUT GROUP $SCF      *****
> THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
>  $SCF SODIIS=.T. $END                                                          
>                  $

> LEGAL KEYWORDS FOR THIS GROUP ARE:
>  NCONV     NPUNCH    NCO       NSETO     DMPCUT    NPAIR  
>  NO        CICOEF    F         ALPHA     BETA      DIIS    
>  ETHRSH    MAXDII    EXTRAP    DAMP      SHIFT     RSTRCT  
>  COUPLE    UHFNOS    MVOQ      DEM       DEMCUT    DIRSCF  
>  FDIFF     VTSCAL    VTCONV    MAXVT     SCALF     SOSCF  
>  SOGTOL    JKMAT     XFDIFF    XFDNR     FSHIFT    FDCTRL  
>  DIIMOD    SOGTHR    DIITHR    ENGTHR    SODIIS    DIIERR  
>  DIITOL    FSTDII    DIONCE    DENTOL  
> ERROR IN $SCF INPUT - STOP

>It looks like SODIIS is a legitimate keyword but it is not recognized by Firefly.
>I know that it is experimental etc., but I just couldn't resist using it :).
>The input file is attached.

>Slawomir
>


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