PC GAMESS/Firefly-related discussion club

Re^2: Calculating the Hessian

amir barazande
barazandeamir@gmail.com

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

This message contains the 107 kb attachment
[ hessianBenzOPT.out ] Out file for geoOpt for Benzene

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