XYG3 functional for large system convergence


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Hello,

I am trying to compute a DFT/6-31G** calculation of a large system. All the details can be found via this link.

I use a xyz file :

151

  C    8.77882    4.09466    0.00000 
  C    2.92487    0.00000    0.00000 
  C    2.92487    8.18931    0.00000 
  C    2.92487    0.00000    8.18421 
  C    2.92487    8.18931    8.18421 
  C    2.92908    0.00000    4.09210 
  C    2.92908    8.18931    4.09210 
  C    8.78304    4.09466    4.09210 
  C    2.92908    4.09466    0.00000 
  C    2.92908    4.09466    8.18421 
  C    8.78304    0.00000    0.00000 
  C    8.78304    8.18931    0.00000 
  C    8.78304    0.00000    8.18421 
  C    8.78304    8.18931    8.18421 
  C    8.77882    0.00000    4.09210 
  C    8.77882    8.18931    4.09210 
  C    2.92487    4.09466    4.09210 
  H    3.52443    0.65121    7.64094 
  H    2.32952    7.53810    3.54884 
  H    8.18348    3.44344    3.54884 
  H    9.37839    3.44344    0.54327 
  H    3.52443    7.53810    0.54327 
  H    2.32952    0.65121    4.63537 
  H    8.18348    4.74587    4.63537 
  H    2.32952    3.44344    0.54327 
  H    8.18348    7.53810    0.54327 
  H    9.37839    0.65121    4.63537 
  H    3.52443    4.74587    4.63537 
  H    2.32952    4.74587    7.64094 
  H    8.18348    0.65121    7.64094 
  H    9.37839    7.53810    3.54884 
  H    3.52443    3.44344    3.54884 
  H    8.17915    4.63761    0.65146 
  H    2.32519    0.54295    0.65146 
  H    3.52876    7.64636    4.74357 
  H    9.38272    3.55170    4.74357 
  H    2.32519    7.64636    7.53275 
  H    3.52876    0.54295    3.44064 
  H    9.38272    4.63761    3.44064 
  H    3.52876    3.55170    7.53275 
  H    9.38272    7.64636    7.53275 
  H    8.17915    0.54295    3.44064 
  H    2.32519    4.63761    3.44064 
  H    3.52876    4.63761    0.65146 
  H    9.38272    0.54295    0.65146 
  H    8.17915    7.64636    4.74357 
  H    2.32519    3.55170    4.74357 
  C    0.00000    5.97508    1.88499 
  C   11.70791    5.97508    1.88499 
  C    5.85395    1.88043    1.88499 
  C    0.00000    6.30888    5.97709 
  C   11.70791    6.30888    5.97709 
  C    5.85395    2.21423    5.97709 
  C    0.00000    2.21423    6.29922 
  C   11.70791    2.21423    6.29922 
  C    5.85395    6.30888    6.29922 
  C    0.00000    1.88043    2.20712 
  C   11.70791    1.88043    2.20712 
  C    5.85395    5.97508    2.20712 
  H    0.00000    4.96215    1.63062 
  H   11.70791    4.96215    1.63062 
  H    5.85395    0.86749    1.63062 
  H    0.00000    7.32182    5.72273 
  H   11.70791    7.32182    5.72273 
  H    5.85395    3.22716    5.72273 
  H    0.00000    3.22716    6.55359 
  H   11.70791    3.22716    6.55359 
  H    5.85395    7.32182    6.55359 
  H    0.00000    0.86749    2.46148 
  H   11.70791    0.86749    2.46148 
  H    5.85395    4.96215    2.46148 
  H    0.00000    6.07319    2.92504 
  H   11.70791    6.07319    2.92504 
  H    5.85395    1.97854    2.92504 
  H    0.00000    6.21077    7.01714 
  H   11.70791    6.21077    7.01714 
  H    5.85395    2.11612    7.01714 
  H    0.00000    2.11612    5.25917 
  H   11.70791    2.11612    5.25917 
  H    5.85395    6.21077    5.25917 
  H    0.00000    1.97854    1.16707 
  H   11.70791    1.97854    1.16707 
  H    5.85395    6.07319    1.16707 
  H    0.85234    6.43270    1.49198 
  H    6.70629    2.33805    1.49198 
  H   10.85557    5.85126    5.58409 
  H    5.00162    1.75661    5.58409 
  H    0.85234    1.75661    6.69223 
  H    6.70629    5.85126    6.69223 
  H   10.85557    2.33805    2.60012 
  H    5.00162    6.43270    2.60012 
  H   10.85557    1.75661    6.69223 
  H    5.00162    5.85126    6.69223 
  H    0.85234    2.33805    2.60012 
  H    6.70629    6.43270    2.60012 
  H   10.85557    6.43270    1.49198 
  H    5.00162    2.33805    1.49198 
  H    0.85234    5.85126    5.58409 
  H    6.70629    1.75661    5.58409 
  H    9.37839    4.74587   -0.54327 
  H    8.17915    3.55170   -0.65146 
  H    3.52443    0.65121   -0.54327 
  H    3.52443   -0.65121    0.54327 
  H    2.32519   -0.54295   -0.65146 
  H    3.52443    8.84052   -0.54327 
  H    2.32519    8.73226    0.65146 
  H    2.32519    7.64636   -0.65146 
  H    3.52443   -0.65121    8.72748 
  H    2.32519    0.54295    8.83567 
  H    2.32519   -0.54295    7.53275 
  H    3.52443    8.84052    7.64094 
  H    3.52443    7.53810    8.72748 
  H    2.32519    8.73226    8.83567 
  H    2.32952   -0.65121    3.54884 
  H    3.52876   -0.54295    4.74357 
  H    2.32952    8.84052    4.63537 
  H    3.52876    8.73226    3.44064 
  H    2.32952    4.74587   -0.54327 
  H    3.52876    3.55170   -0.65146 
  H    2.32952    3.44344    8.72748 
  H    3.52876    4.63761    8.83567 
  H    8.18348   -0.65121    0.54327 
  H    8.18348    0.65121   -0.54327 
  H    9.38272   -0.54295   -0.65146 
  H    8.18348    8.84052   -0.54327 
  H    9.38272    7.64636   -0.65146 
  H    9.38272    8.73226    0.65146 
  H    8.18348   -0.65121    8.72748 
  H    9.38272   -0.54295    7.53275 
  H    9.38272    0.54295    8.83567 
  H    8.18348    7.53810    8.72748 
  H    8.18348    8.84052    7.64094 
  H    9.38272    8.73226    8.83567 
  H    9.37839   -0.65121    3.54884 
  H    8.17915   -0.54295    4.74357 
  H    9.37839    8.84052    4.63537 
  H    8.17915    8.73226    3.44064 
  H   -0.85234    6.43270    1.49198 
  H   12.56025    6.43270    1.49198 
  H   -0.85234    5.85126    5.58409 
  H   12.56025    5.85126    5.58409 
  H   -0.85234    1.75661    6.69223 
  H   12.56025    1.75661    6.69223 
  H   -0.85234    2.33805    2.60012 
  H   12.56025    2.33805    2.60012 
  C    8.77882    4.09466    8.18421 
  H    9.37839    4.74587    7.64094 
  H    8.17915    3.55170    7.53275 
  H    9.37839    3.44344    8.72748 
  H    8.17915    4.63761    8.83567 
  H   -1.11574    13.05333    18.93331


When I am trying to run this calculation. NWCHEM6.5 stop during the MP2 semidirect part... Can you help to know why?

For more details here the last post I wrote about a connected subject: HERE.

In advance, Thank you.
Guillaume

Forum Vet
Guillaume
Did you check if the MP2 part filled up the disk the run was using? In other words, your calculation might have ran out of disk space.


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