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Re^2: Semi-empirical calculations in Firefly

Franklin Chen
chenf@uwgb.edu


On Mon Jul 6 '15 3:19am, olgerdovich wrote
------------------------------------------
>On Mon Jul 6 '15 1:51am, Franklin Chen wrote
>--------------------------------------------
>>I am wondering if Firefly is capable of doing semi-empirical calculations.  If the answer is yes, what is the keyword?  Thank you.

>Yes, it is.
>
>
>This option is described on pages 83-86 of the manual FF8.1.0 full manual.pdf from "Download most recent Firefly documentation" hyperreference of the "manuals" page http://classic.chem.msu.su/gran/gamess/manuals.htmlhttp://classic.chem.msu.su/gran/gamess/manuals.html

>Manual claims that semi-empirical methods are available in  MNDO, AM1, PM3 and RM1 implementations and are turned on with basis choice: "Using a semi‐empirical method in Firefly is extremely simple. All one needs to do is specify GBASIS=MNDO, AM1, PM3, or RM1 in the $BASIS group."


Unfortunately, it did not work.  Here are the input file and error messages:

$CONTRL PM3 RUNTYP=OPTIMIZE
      ICHARG=0 MULT=1 COORD=CART $END
$STATPT HSSEND=.T. $END
$BASIS GBASIS=PM3 $END
$DATA
CHN
C1 1
C 6 0.00000000 0.00000000 0.00000000
N 7 0.00000000 0.00000000 1.15568500
H 1 0.00000000 0.00000000 -1.07021200
$END

The error message is:  

NAMELIST EXPECTS = OR (
**** ERROR READING INPUT GROUP $CONTRL   *****
THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
 $CONTRL PM3 RUNTYP=OPTIMIZE                                                    
              $
Please help.  Thanks.


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