## Firefly and PC GAMESS-related discussion club

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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 YOU ARE USING OUTDATED VERSION OF THE FIREFLY!

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

Sat Dec 22 '12 7:07pm