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Re^2: Simulation of Ag nanocluster.

pratim
protimster@gmail.com


Hello Dr Granovsky,

Thank you so much for the kind reply.
Actually I am trying to make a series of conformations of Silver nanocluster and verify them via Firefly to find whether they are thermodynamically stable. Then I am going to attach a drug to it and find out the relative stabillity of the complex.
The input file that you have sent back, contains two atoms of Ag, on the contrary the nanocluster should contain at least three Ag atoms. May you shed some light on it ?

With regards

Pratim Chakraborti

On Sat Nov 29 '14 10:24pm, Alex Granovsky wrote
-----------------------------------------------
>Hello,

>the error is due to your choice of basis set which is inconsistent.
>You are asking for sto-2G(d) basis set for Ag which is nonexistent.

>

 $BASIS  GBASIS=STO NGAUSS=2 NDFUNC=1 POLAR=POPN311 $END

>I'd suggest you to try ECP basis sets first, e.g.
>to request SBK plus a single additional d function:

>

 $CONTRL ecp=sbk mult=2 scftyp=uhf DFTTYP=B3LYP RUNTYP=OPTIMIZE $END
 $SYSTEM TIMLIM=100000 MEMORY=10000000 $END
 $BASIS  GBASIS=Sbk NDFUNC=1 POLAR=POPN311 $END
 $STATPT HSSEND=.T. NPRT=-2 NSTEP=500 OPTTOL=0.0001 $END
 $FORCE NVIB=2 VIBSIZ=0.005 $END
 $DATA
 Ag3
Cnv       2

SILVER     47.0      1.591769840         0.000000000         0.794705433
SILVER     47.0      0.000000000         0.000000000        -1.589410866
 $END

>I have fixed several additional errors in your initial input.
>You can find this input file and an output file in the attachment.

>Kind regards,
>Alex Granovsky
>
>
>
>On Fri Nov 28 '14 4:40pm, pratim wrote
>--------------------------------------
>>Hello Users and experts,

>>I am a newbie in this world. I am trying to find whether some of silver nanocluster conformations are thermodynamically stable or not. Could you help me to find whether I have provided the correct functions. The inp file is as follows

>>! Ag3 molecule
>> $CONTRL COORD=CART EXETYP=CHECK $END
>> $CONTRL SCFTYP=RHF DFTTYP=B3LYP RUNTYP=OPTIMIZE $END
>> $SYSTEM TIMLIM=100000 MEMORY=10000000 $END
>>! $BASIS  GBASIS=N31G NGAUSS=4 NDFUNC=1 POLAR=POPN311 $END
>> $BASIS  GBASIS=STO NGAUSS=2 NDFUNC=1 POLAR=POPN311 $END
>>! $STATPT HSSEND=.T. NPRT=-2 NSTEP=100 OPTTOL=0.0001 $END
>> $STATPT HSSEND=.T. NPRT=-2 NSTEP=500 OPTTOL=0.1 $END
>> $FORCE NVIB=2 VIBSIZ=0.005 $END

>> $DATA

>>Cnv 2

>> Ag    47.0     -0.4107000000    2.7633000000    0.0000000000
>> Ag    47.0     -2.1489000000    0.3304000000    0.0000000000
>> Ag    47.0      0.8270000000    0.0414000000    0.0000000000
>> $END

>>The error which is coming is attached in the file, ag3.out


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