dft calculation yet output with no exchange-correlation energy?!
Clicked A Few Times
8:58:05 AM PDT - Tue, Apr 29th 2014
The following in the input file,

echo



start HZ



title "HZ with fractional nuclear charge by nwchem"



geometry units angstroms

   Bq_H     0.0000      0.00000000    0.00000000     charge     1.0000

   H        0.7500      0.00000000    0.00000000

end



charge     0.0000



basis

  Bq_H library H 6-311g**

  H    library 6-311g**

end



dft

  mulliken

  print "mulliken ao"

  xc xpbe96 cpbe96

end



task dft


Here is the converged energy output:

        Total DFT energy =       -0.540227841742

     One electron energy =       -2.311763270508    

          Coulomb energy =        1.065965763433   

   Exchange-Corr. energy =        0.000000000000    

Nuclear repulsion energy =        0.705569665333



Numeric. integr. density =        0.000000000000

Meanwhile, the total energy does not seem to be quite right. Total energy should be < -2 Ryd, about - 1 Hartree. But here it only reports -0.54Har. Is this the case?

Forum Regular
4:37:54 PM PDT - Tue, Apr 29th 2014
Hi,

In this case renaming Bq_H to 

  BqH

really helps...

Huub

Clicked A Few Times
10:56:12 PM PDT - Tue, Apr 29th 2014
Thanks, I just tried it, but no difference, any further suggestions?

Forum Vet
10:39:44 AM PDT - Wed, Apr 30th 2014
rename bqH to bq

echo

start HZ

title "HZ with fractional nuclear charge by nwchem"

geometry units angstroms
   Bq       0.0000      0.00000000    0.00000000      charge     1.0000
   H        0.7500      0.00000000    0.00000000
end

charge     0.0000

basis
  H    library 6-311g**
end

dft
  mulliken
  print "mulliken ao"
  xc xpbe96 cpbe96
end

task dft

Clicked A Few Times
1:03:00 PM PDT - Thu, May 1st 2014
change BqH to Bq does give xc energy, but atom type information missing
Thank you, Edoapra. Now xc energy is printed, and total energy seems to be alright as well. But the atom type information is missing, say, it does not know what basis set is used for Z, and in the summary on Mullekin charge, no site projected charge information is available. An input example is given below,

echo



start HZ



title "HZ with fractional nuclear charge by nwchem"



geometry units angstroms

   Bq       0.0000      0.00000000    0.00000000     charge     0.9900

   H        0.7500      0.00000000    0.00000000

end



charge    -0.0100



basis

  H    library 6-311g**

end



dft

  mulliken

  print "mulliken ao"

  xc xpbe96 cpbe96

end



task dft


Any further suggestions?


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