Why adding an independent job changes the following calculation?


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Just Got Here
2:31:29 PM PDT - Mon, Apr 22nd 2019
Dear all,

I'm trying to calculate the electronic coupling between two benzene molecules using the following input (simply 3 cdft calculations plus 1 et). The V(RP) I got without the marked section 2 was reasonable, but I was surprised and still confused to see the V(RP) was drastically changed by adding the section 2, which seems to be independent from the remaining. Did the ET module include results from this seemingly independent job please? Thank you.

Best regards,
Tai


  1. -------------------------------------------------------
geometry da units angstroms noautoz noautosym nocenter
  C        2.09118        1.20613        0.00000

  C        1.39377       -0.00183        0.00000

  C       -0.00106       -0.00183        0.00000

  C       -0.69847        1.20613        0.00000

  C       -0.00106        2.41408        0.00000

  C        1.39377        2.41408        0.00000

  H        3.17791        1.20613        0.00000

  H        1.93714       -0.94296        0.00000

  H       -0.54442       -0.94296        0.00000

  H       -1.78520        1.20613        0.00000

  H       -0.54442        3.35522        0.00000

  H        1.93713        3.35522        0.00000

  C        2.09118        1.20613        3.5

  C        1.39377       -0.00183        3.5

  C       -0.00106       -0.00183        3.5

  C       -0.69847        1.20613        3.5

  C       -0.00106        2.41408        3.5

  C        1.39377        2.41408        3.5

  H        3.17791        1.20613        3.5

  H        1.93714       -0.94296        3.5

  H       -0.54442       -0.94296        3.5

  H       -1.78520        1.20613        3.5

  H       -0.54442        3.35522        3.5

  H        1.93713        3.35522        3.5
end

basis
  • library cc-pvdz
end

set geometry da

  1. ----------------------------------------------------------------------------------- section-1
charge -1
dft
direct

xc HFexch 

iterations 200

grid fine

mult 2

odft

cdft 1 12 charge -1.0 

cdft 13 24 charge 0.0 

vectors input atomic output DiiAii.mos  

convergence nolevelshifting

NOPRINT
end
set dft:cdft_maxiter 500
task dft




  1. ----------------------------------------------------------------------------------- section-2
charge -1
dft
direct

xc b3lyp

iterations 200

grid fine

mult 2

odft

cdft 1 12 charge   0.0 

cdft 13 24 charge -1.0 

vectors input atomic 

convergence nolevelshifting

NOPRINT
end
set dft:cdft_maxiter 500
task dft


  1. ----------------------------------------------------------------------------------- section-3
charge -1
dft
direct

xc HFexch #b3lyp

iterations 200

grid fine

mult 2

odft

cdft 1 12 charge 0.0 

cdft 13 24 charge -1.0 

vectors input atomic output DifAif.mos

convergence nolevelshifting

NOPRINT
end
set dft:cdft_maxiter 500
task dft



  1. ----------------------------------------------------------------------------------- section-4
et
vectors reactants DiiAii.mos

vectors products  DifAif.mos
end
task dft et