Alex Granovsky
gran@classic.chem.msu.su
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
>