[molpro-user] ZPE is = 0.00000. Is it Correct?

[David Danovich]

Hello,

I have done freq calculation with following input. Freq calculation seems
to be correct. It is TS with one imaginary freq but ZPE correction equals
exact 0.0000000. Is it correct?

Thank you  David

Part of output

Normal Modes of imaginary frequencies

                                  1
 Wavenumbers [cm-1]          703.06
 Intensities [km/mol]          0.00
 Intensities [relative]        0.00
           F1X1             0.00000
           F1Y1             0.00000
           F1Z1             0.16223
           F2X2             0.00000
           F2Y2             0.00000
           F2Z2            -0.16223


 Normal Modes of low/zero frequencies

                                  1           2           3           4
      5
 Wavenumbers [cm-1]            0.00        0.00        0.00        0.00
   0.00
 Intensities [km/mol]          0.00        0.00        0.00        0.00
   0.00
 Intensities [relative]        0.00        0.00        0.00        0.00
   0.00
           F1X1             0.00000     0.16223     0.00000     0.00000
0.16223
           F1Y1             0.16736     0.00000     0.00000     0.15693
0.00000
           F1Z1             0.00000     0.00000     0.16223     0.00000
0.00000
           F2X2             0.00000    -0.16223     0.00000     0.00000
0.16223
           F2Y2            -0.15693     0.00000     0.00000     0.16736
0.00000
           F2Z2             0.00000     0.00000     0.16223     0.00000
0.00000


 Zero point energy:  0.00000000 [H]        0.00 [1/CM]        0.00 [KJ/MOL]
 Frequency information read from record  5400.2

 MRCI/aug-cc-pVTZ energy=   -197.671580013658



INPUT:

***,F2(2+)
 memory,350,m
 gprint,orbital,civector;
 gthresh,energy=1.d-10
 symmetry,nosym
  r  = 1.60995 ang;
 geometry={F1;
      !z-matrix geometry input
           F2,F1,r;
           }

 basis=aug-cc-pVTZ

 {hf;accu,16;
 wf,16,1,2}

 {multi;
 pspace,1;
 maxit,39;
 wf,16,1,2}

 {mrci;
 pspace,1;
 wf,16,1,2}

 frequencies



-- 

[image: סמליל חתימה]*Dr. David Danovich*
The Lise Meitner Minerva Center for Computational Quantum Chemistry, Institute
of Chemistry, The Hebrew University of Jerusalem,  Edmond J. Safra Campus -
Givat Ram, 9190401 Jerusalem, Israel
http://yfaat.ch.huji.ac.il/david.html, e-mail:
david.danovich at mail.huji.ac.il <david.danovich at huji.ac.il>

FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w),  Mobile:(+972)-544-768669
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