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Re^2: geometry optimization in the presence of electric field

Patrick SK Pang
pangsiukwong@gmail.com


Dear Alex,

The input is:
$CONTRL RUNTYP=Optimize $END
$CONTRL SCFTYP=RHF CITYP=CIS $END
$CONTRL ICHARG=0 MULT=1 $END
$CONTRL NZVAR=33 $END
$CONTRL ICUT=20 ITOL=30 INTTYP=HONDO $END
$SCF NCONV=10 FDIFF=.FALSE. $END
$ZMAT DLC=.T. AUTO=.T. $END
$BASIS EXTFIL=.T. GBASIS=acc-pvdz $END
$CIS NSTATE=10 ISTATE=1 MULT=3 $END
$SYSTEM TIMLIM=10000 MWORDS=100 $END
$P2P P2P=.T. DLB=.T. $END
$STATPT NSTEP=200 METHOD=GDIIS $END
$EFIELD EVEC(1)=1,0,0 $END
$DATA
...
$END

The output shows:

� �$EFIELD OPTIONS
� � ---------------
� � EVEC= �1.0000 �0.0000 �0.0000 �  SSYM= � � � F

SYMMETRY HAS BEEN TURNED OFF BY THE $EFIELD GROUP
INTERNALS DO NOT WORK WITH THE $EFIELD FOR RUNTYP = OPTIMIZE

� � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
CPU � � � TIME: � STEP = � � �0.00 , � TOTAL = � � � �0.0 SECONDS ( � �0.0 MIN)
WALL CLOCK TIME: � STEP = � � �0.02 ,  TTOTAL = � � � �0.0 SECONDS ( � �0.0 MIN)
CPU UTILIZATION: � STEP = � � �0.00%,  TTOTAL = � � �69.81%

� � �197415 WORDS OF �  DDYNAMIC MEMORY USED

WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY!
PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!

EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 22:08:39 LT �21-DEC-2012

Have you any idea? Thanks!

Regards,

Patrick

On Sat Dec 22 '12 3:19pm, Alex Granovsky wrote
----------------------------------------------
>Hi Patrick,

>could you please attach a sample input file that failed?

>Kind regards,
>Alex Granovsky
>
>
>
>On Fri Dec 21 '12 5:15pm, Patrick SK Pang wrote
>-----------------------------------------------
>>Dear all,

>>I found Firefly 7.1g could not perform the geometry optimization in the presence of electric field (EFIELD). Are there any keywords can deal with the case?

>>Regards,

>>Patrick


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