sepehr
stahmase@sfu.ca
It seems I have a problem with determining the ICHARG and MULT for my molecule. Could someone please help me by letting me know how I can determine the right values or if there's a software to calculate that? My background is not chemistry so I apologize if the question is trivial. I've come across some explanation in the documentation but it's still not clear to me.
As I understand ICHARG is the molecule charge which in this case should be 0.
I have tried few options. The error is always about ICHARG and MULT. It seems ICHARG=0 and MULT=2 somewhat works but can't explain why.
Thanks so much,
Sepehr
p.s.
Here's the input; I added the hydrogens:
! File created by the GAMESS Input Deck Generator Plugin for Avogadro
$CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MULT=2 $END
$CONTRL ICHARG=0 $END
$SYSTEM MWORDS=64 TIMLIM=600 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=2 NPFUNC=1 DIFFSP=.TRUE. $END
$STATPT NSTEP=50 $END
$DATA
PBI_arb2_success_test
C1
H 1.0 17.84236 -15.63607 0.35156
C 6.0 20.29710 -16.20574 2.52900
C 6.0 21.64128 -16.56769 2.39556
C 6.0 22.49668 -15.65008 1.78039
C 6.0 22.01700 -14.40152 1.31746
C 6.0 20.66927 -14.04387 1.45772
C 6.0 19.80167 -14.96477 2.06832
H 1.0 22.03700 -17.51070 2.74089
H 1.0 20.34227 -13.08169 1.08920
C 6.0 24.17144 -14.53575 0.90623
C 6.0 27.09226 -12.58108 -0.53728
C 6.0 25.79939 -12.92469 -0.13206
C 6.0 25.56082 -14.16846 0.46422
C 6.0 26.61607 -15.06815 0.65440
C 6.0 27.90845 -14.72390 0.24857
C 6.0 28.14020 -13.48223 -0.34501
H 1.0 27.26921 -11.61475 -0.99701
H 1.0 28.72138 -15.42569 0.40005
C 6.0 17.46215 -15.10214 1.22004
C 6.0 16.08455 -14.88083 1.31765
C 6.0 15.61992 -14.20096 2.44647
C 6.0 16.51769 -13.74661 3.44705
C 6.0 17.89726 -13.96671 3.33769
C 6.0 18.36869 -14.66081 2.21076
H 1.0 15.37699 -15.21242 0.57309
H 1.0 18.54664 -13.60749 4.12357
C 6.0 14.48138 -13.20265 4.01227
H 1.0 19.61389 -16.90732 3.00356
H 1.0 13.65031 -12.79366 4.57092
N 7.0 23.82379 -15.70245 1.50122
N 7.0 23.07730 -13.74834 0.77520
H 1.0 26.41697 -16.03096 1.12088
H 1.0 24.97009 -12.23355 -0.27180
C 6.0 29.53975 -13.11145 -0.78393
N 7.0 14.36669 -13.84776 2.83541
N 7.0 15.76801 -13.13604 4.40343
$END
On Tue Jan 27 '15 4:05pm, Thomas Pijper wrote
---------------------------------------------
>Dear sepehr,
>Your specified structure does not contain any hydrogen atoms. Perhaps these were lost when converting from one structure format to another?
>
>
>Kind regards,
>Thom
>
>
>
>On Tue Jan 27 '15 11:00am, sepehr wrote
>---------------------------------------
>>Dear All,
>>I have been trying to optimize a monomer to study the dynamic of the chains of the polymer later. I have tried many different set up with no luck. I attach an input file and appreciate it a lot if you could take a look at the input file attached and let me know what I am doing wrong or if you could give me a starting point to get the optimizations ruining and converge. My aim is B3LYP set of basis but for now even semi empirical would be good enough. I have tried PM3 also and no luck.
>>I have tried Hessian even and copied the last result to the input and still no luck!
>>For start I attached an input and output of one of my trials.