Firefly and PC GAMESS-related discussion club


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



Re^9: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY???

Thomas
thomaspijper@hotmail.com


Dear Siddheshwar,

>It was a detailed information provided from you. Thanks for that. I
>ran the RUNTYP=RAMAN calculation by adding the $HESS from PUNCH file.
>In some earlier post I had read that $HESS group is taken from IRCDATA
>file. I hope my procedure is correct (in Windows)?

This is correct. The IRCDATA file doesn't contain the Hessian, but rather restart information for when calculating the Hessian.

>Sir, I noticed that $HESS group was missing from one of the PUNCH
>files, even though I ran the same code in all my samples. Why this happened??

Have you checked the output file? A lot of things could've gone wrong. For example, the optimization might not have converged (your value of OPTTOL is quite strict, so the procedure could've run out of iterations) or you might've run into an SCF convergence problem at a certain geometry.


Kind regards,
Thom



On Thu Jun 20 '13 9:49am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Thomas,
>It was a detailed information provided from you. Thanks for that. I ran the RUNTYP=RAMAN calculation by adding the $HESS from PUNCH file. In some earlier post I had read that $HESS group is taken from IRCDATA file. I hope my procedure is correct (in Windows)?
>Sir, I noticed that $HESS group was missing from one of the PUNCH files, even though I ran the same code in all my samples. Why this happened?? A sample code is below:

> $SYSTEM MEMORY=28757184 AOINTS=DIST TIMLIM=5295600 KDIAG=0 FASTF=.T. $END
> $CONTRL INTTYP=HONDO ICUT=10 ITOL=30 RUNTYP=OPTIMIZE SCFTYP=RHF $END
> $CONTRL DFTTYP=B3LYP COORD=UNIQUE NZVAR=50 $END
> $CONTRL MAXIT=10000 MOLPLT=.T. PLTORB=.T. $END
> $CONTRL ICHARG=0 MULT=1 $END
>! $CONTRL EXETYP=CHECK $END
> $BASIS GBASIS=N31 NGAUSS=6 $END
> $STATPT OPTTOL=10E-8 NSTEP=200 METHOD=GDIIS HSSEND=.TRUE. $END
> $SMP HTTFIX=.F. $END
> $P2P P2P=.T. MXBUF=2048 DLB=.T. $END
> $SCF DIRSCF=.T. FDIFF= .T. DIIS=.T. $END  
> $DFT LMAX=41 NRAD=99 $END
> $ZMAT DLC=.T. AUTO=.T. $END
> $SCF NCONV=8 $END
> $GUESS GUESS=HUCKEL KDIAG=0 $END
> $DATA
>
>
>Regards,

[ This message was edited on Fri Jun 21 '13 at 10:26am by the author ]


[ Previous ] [ Next ] [ Index ]           Fri Jun 21 '13 10:26am
[ Reply ] [ Edit ] [ Delete ]           This message read 714 times