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

David Danovich david.danovich at gmail.com
Thu Jun 29 09:57:25 CEST 2017

```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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