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Re^2: Error with SODIIS=.T.

Slawomir Janicki
slawomir.janicki@comcast.net


Thanks, Alex.
Making a note of the change...

All the best,
Slawomir

On Thu Nov 28 '13 3:37pm, Alex Granovsky wrote
----------------------------------------------
>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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