PC GAMESS/Firefly-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

The correct input would be:

 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END
 $CONTRL EXETYP = RUN MOLPLT=.TRUE. $END
 $BASIS  GBASIS=STO NGAUSS=3 $END
 $DATA 
  BenxeneHessian
C1
C     6.0    -0.50394     0.12775    -0.07763
C     6.0     0.70416    -0.56975    -0.07763
C     6.0     0.70416    -1.96475    -0.07763
C     6.0    -0.50394    -2.66225    -0.07763
C     6.0    -1.71204    -1.96475    -0.07763
C     6.0    -1.71204    -0.56975    -0.07763
H     1.0    -0.50394     1.22745    -0.07763
H     1.0     1.65656    -0.01985    -0.07763
H     1.0     1.65656    -2.51465    -0.07763
H     1.0    -0.50394    -3.76195    -0.07763
H     1.0    -2.66444    -2.51465    -0.07763
H     1.0    -2.66444    -0.01985    -0.07763
 $END
 $SCF DIRSCF=.TRUE. $END
 $STATPT NSTEP=200 HSSEND=.t. $END
 $FORCE METHOD=ANALYTIC $END

Note that this forum is to discuss PC GAMESS/Firefly related
topics, not the GAMESS (US) ones.

Regards,
Alex Granovsky


On Thu Nov 20 '08 7:28pm, amir barazande wrote
----------------------------------------------
>Hi again!
>And thanks alot Sanya!!
>I ran the Optimization according to Sanya together with HESS=CALC in $STATPT group.
>But i'm not sure if it resulted in any hessian matrix. Besides i need the gradient matrix as well.
>Because i need those mtrices for my Raman calculation.
>How should i do now efter my Optimization to get the HESS matrix and GRAD matrix in order to calculate the Raman intensities.

>Here is my inputfile:

>$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END
> $CONTRL EXETYP = RUN MOLPLT=.TRUE. $END
> $BASIS  GBASIS=STO NGAUSS=3 $END
> $DATA
>  BenxeneHessian
>C1
>C     6.0    -0.50394     0.12775    -0.07763
>C     6.0     0.70416    -0.56975    -0.07763
>C     6.0     0.70416    -1.96475    -0.07763
>C     6.0    -0.50394    -2.66225    -0.07763
>C     6.0    -1.71204    -1.96475    -0.07763
>C     6.0    -1.71204    -0.56975    -0.07763
>H     1.0    -0.50394     1.22745    -0.07763
>H     1.0     1.65656    -0.01985    -0.07763
>H     1.0     1.65656    -2.51465    -0.07763
>H     1.0    -0.50394    -3.76195    -0.07763
>H     1.0    -2.66444    -2.51465    -0.07763
>H     1.0    -2.66444    -0.01985    -0.07763
> $END
> $SCF DIRSCF=.TRUE. $END
> $STATPT NSTEP=200 HESS=CALC $END
> $FORCE METHOD=ANALYTIC RDHESS=.FALSE. $END
>
>
>
>
>
>Thanks in advance
>/Amir