[molpro-user] Diatomic potential curve analysis

[Somnath Bhowmick]

Dear Molpro Users,

I would like to do Diatomic potential curve analysis. I have gathered the
bond distance and the corresponding energies in a data file from a
previously calculated PEC. How could I direct Molpro to read these data and
perform Diatomic potential curve analysis. I am doing something like this:

Sample of my input file: input.in

      ANG
      readvar,data.dat
      table,distance, energy
      diatomic, Mass=14

My data file: data.dat

       distance     energy
        1.0            -10.00
        2.0            -20.00

If run the input file, I get result such as:

DISTANCE   ENERGY
DISTANCE   ENERGY

 Polynomial fit for diatomic using reduced mass  14.00000 u

 CALCULATED SPECTROSCOPIC CONSTANTS FOR  NPOINTS= 1 DEGREE= 0  RMIN= 0.00
 RMAX= 0.00

 ===========================================================
=============================================

 TITLE         ENRE     RE(AU)   RE(A)   BE       AE      WE     WEXE
WEYE   DE    D0      SIG

 ===========================================================
=============================================

 ENERGY        0.0000000     NaN     NaN     NaN     NaN      NaN    NaN
NaN  0.00  0.00  0.0000000E+00

 ===========================================================
=============================================


The program does not the read the data.

Thanks in advance.

Somnath Bhowmick
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