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Re^2: POLYMER GEOMETRY OPTIMIZATION

sepehr
stahmase@sfu.ca


Dear Thomas, All,

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.


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