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Re^4: geometry optimization of the first excited state of the CH2NH2 free radical

Patrick SK Pang
pangsiukwong@gmail.com


Dear Alex,

Also, I want to make sure that ISTATE=1 in CIS requests the calculation on the first excited state. However, in GUGA, IROOT=2 triggers the calculation on the first excited state. Right?

Regards,

Patrick

On Wed Apr 17 '13 7:20pm, Alex Granovsky wrote
----------------------------------------------
>Dear Patrick,

>>1. Does numder=.t trigger the numerical gradient calculaton?

>Yes.

>>2. For $numgrd ngrads=2 istate=2 $end, what are the meanings of ngrads=2 and istate=2?

>This is to select the second CI root (the first excited state).

>Look at

>http://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.html

>Specifically the link below:

>http://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.html

>describes numerical gradients.

>Kind regards,
>Alex Granovsky
>
>
>
>On Wed Apr 17 '13 7:10pm, Patrick SK Pang wrote
>-----------------------------------------------
>>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/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://pubs.acs.org/doi/abs/10.1021/jp952754jhttp://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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