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Re^2: geometry optimization of the first excited state of the CH2NH2 free radical

Patrick SK Pang
pangsiukwong@gmail.com


Dear Alex,

Thanks! I still have some questions about the input since the manual does not contain the information of some keywords.

1. Does numder=.t trigger the numerical gradient calculaton?
2. For $numgrd ngrads=2 istate=2 $end, what are the meanings of ngrads=2 and istate=2?

Regards,

Patrick

On Tue Apr 16 '13 9:38pm, Alex Granovsky wrote
----------------------------------------------
>Dear Patrick,

>I have changed your input a bit. Attached is corrected
>input file as well as produced output file.

>In brief, you need to correct mistakes in $cidrt group.
>Next, ROHF GUGA CI allows only numerical gradients
>so you need to use them for optimization. In addition,
>you need to specify some more options to numerical gradient
>code to optimize second CI root (the first excited CI state).

>As to GUGA vs. CIS code, as far as I understand GUGA code
>should produce results identical to XCIS (see �http://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754j for details).

>Kind regards,
>Alex Granovsky
>
>
>
>On Tue Apr 16 '13 7:02pm, Patrick SK Pang wrote
>-----------------------------------------------
>>>Dear all,

>>Could you tell me whether the below iput is OK or not? I want to perform the geometry optimization of the first excited state of the CH2NH2 free radical.
>>I have many molecules calculated by CIS before. Now, I need to calculate free radicals so GUGA is employed since CIS cannot handle free radical. Can the results from the below input be "fairly" compared with the CIS results? I hope the comparison between the properties of molecules calculated using CIS and those using GUGA does not affected by different algorithms.

>> $CONTRL RUNTYP=Optimize $END
>> $CONTRL SCFTYP=ROHF $END
>> $CONTRL ICHARG=0 MULT=2 $END
>> $CONTRL NZVAR=12 $END
>> $CONTRL CITYP=GUGA $END
>> $CIDRT GROUP=C1 IEXCIT=1 NFZC=2 NDOC=8 $END
>> $GUGDIA NSTATE=1 $END
>> $GUGDM IROOT=1 $END
>> $ZMAT DLC=.T. AUTO=.T. $END
>> $BASIS GBASIS=N31 NGAUSS=6 $END
>> $BASIS NDFUNC=1 NPFUNC=1 $END
>> $BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
>> $SYSTEM TIMLIM=10000 MWORDS=100 $END
>> $P2P P2P=.T. DLB=.T. $END
>> $STATPT NSTEP=200 METHOD=GDIIS $END
>> $DATA
>>Molecule specification
>>C1
>>H �1.000000 1.064677 -0.821779 -0.922526
>>H �1.000000 1.588606 1.320499 -0.500262
>>C �6.000000 0.700677 -0.298779 -0.037526
>>N �7.000000 1.205677 1.059221 -0.037526
>>H �1.000000 0.875677 1.540221 0.786474
>>H �1.000000 1.052677 -0.804779 0.861474
>> $END

>>Thanks!

>>Regards,

>>Patrick


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