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

Alex Granovsky
gran@classic.chem.msu.su


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/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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