Raman Intensity String Length

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2:33:34 PM PDT - Tue, Jun 12th 2018

Hello, I am using NWChem 6.6 to calculate the Raman activity of large molecules that have very large Raman intensities. When the intensities grow to large they no longer output numbers, and only output asterisk instead of the value (Example below). Is this fixed in version 6.8, or where might I extend the length of the space granted to output the value?

-Thank you

  
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     normal          Raman Scattering Plot
 ------------------------------------------------------------
 Excitation wavelength  514.50 nm
 Convolution lineshape is lorentzian
 FWHM   20.00  1/cm
 ------------------------------------------------------------
 ------------------------------------------------------------
 # of frequencies :   150
 ------------------------------------------------------------
 #  freq [ 1/cm]  S [Ang**4/amu]
 ------------------------------------------------------------
   1    15.60**************
   2    23.50**************
   3    23.66**************
   4    32.21**************
   5    32.38**************
   6    41.45**************
   7    41.72**************
   8    51.39**************
   9    51.55**************
  10    62.08**************
  11    62.31**************
  12    73.58**************
  13    73.66**************
  14    76.83**************
  15    86.07**************
  16    86.15**************
  17    99.29**************
  18    99.35**************
  19   113.48**************
  20   113.74**************
  21   128.72**************
  22   128.86**************
  23   144.77**************
  24   145.08**************
  25   151.93**************
  26   161.80**************

Forum Regular

4:13:10 AM PDT - Thu, Jun 14th 2018
You would need to modify the source. The relevant file is $NWCHEM_TOP/src/property/raman.F, and you want to change the line 9012 FORMAT(1X,I3,F9.2,F14.4) to something like 9012 FORMAT(1X,I3,F9.2,ES14.4) If you are interested in resonance Raman, then you would also want to change the line 9014 FORMAT(1X,I3,F9.2,3F14.4) to something like 9014 FORMAT(1X,I3,F9.2,3ES14.4) Those lines are at the end of the raman_scattering subroutine. After making the changes, cd $NWCHEM_TOP/src/property make cd ../ make link and you should be good to go.

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