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Re^3: Semi-empirical calculations in Firefly

Thomas Pijper
thomaspijper@hotmail.com


Hi Franklin,

The following is incorrect:

> $CONTRL PM3 RUNTYP=OPTIMIZE
>       ICHARG=0 MULT=1 COORD=CART $END

PM3 is not a keyword of the $CONTRL group (and if it were, no value has been specified for it which is incorrect syntax). Instead, you should specify a value for SCFTYP to select the wavefunction type (such as SCFTYP=RHF) and choose the PM3 method through the GBASIS keyword of the $BASIS group (as you already did).

In addition, you should use COORD=UNIQUE instead of COORD=CART. See the manual for details.


Kind regards,
Thom





On Thu Jul 9 '15 5:34pm, Franklin Chen wrote
--------------------------------------------
>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.htmlhttp://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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