Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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

Patrick SK Pang
pangsiukwong@gmail.com



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


[ Previous ] [ Next ] [ Index ]           Tue Apr 16 '13 7:02pm
[ Reply ] [ Edit ] [ Delete ]           This message read 891 times