PC GAMESS/Firefly-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

RUNTYP=RAMAN is fully supported.
Thanks for pointing out that its description is missed in documentation -
this will be fixed soon. Note that the current documentation
is primary based on GAMESS (US) 1999 manuals and thus is not yet complete.

Regards,
Alex Granovsky





On Thu Mar 5 '09 3:16pm, Veinardi Suendo wrote
----------------------------------------------
>Dear Alex and colleagues,

>Is it still working the RUNTYP=RAMAN function in the recent Firefly (pcg71f)? Because I used to work using this function before, for example to show to our students about the vibration modes of CO2 molecule using the following input file:

> $CONTRL SCFTYP=RHF RUNTYP=RAMAN EXETYP=RUN DFTTYP=B3LYP MAXIT=30
>  MULT=1 LOCAL=BOYS NOSYM=1 $END
> $SYSTEM TIMLIM=60 MWORDS=10 $END
> $BASIS GBASIS=N21 NGAUSS=3 $END
> $GUESS GUESS=MOREAD NORB=11 $END
> $SCF DIRSCF=.TRUE. $END
> $DATA
>Molecule specification
>DNH 4

>O     8.0     0.00000     0.00000     1.22900
>C     6.0     0.00000     0.00000     0.00000
> $END
> $HESS
>ENERGY IS     -187.5166807300 E(NUC) IS       55.1136598069
> 1  1 5.43852568E-02 0.00000000E+00-6.00139993E-04 2.19615058E-02 0.00000000E+00
> 1  2 3.95565344E-06-7.63471474E-02 0.00000000E+00 5.96184376E-04
> 2  1 0.00000000E+00 5.43852568E-02-6.00139992E-04 0.00000000E+00 2.19615058E-02
> 2  2 3.95565389E-06 0.00000000E+00-7.63471475E-02 5.96184376E-04
> 3  1-6.00139993E-04-6.00139992E-04 6.90041505E-01-3.95561487E-06-3.95561530E-06
> 3  2-5.03832205E-02-4.53845421E-04-4.53845416E-04-6.25896149E-01
> 4  1 2.19615058E-02 0.00000000E+00-3.95561487E-06 5.43852568E-02 0.00000000E+00
>....
> $END

>I remember that this function was working very well, because we could show both Raman, IR spectra and even the animation of the vibration modes of this molecule. My question is why this function is not listed in the newest Firefly docs (INPUT_colated.pdf). If this function is still included in the recent Firefly codes, please put this function also in the documentation. I think this will helpful for others. Thank you very much in advance.

>Best regards,

>Veinardi