dft calculation with fractional nuclear charge failed
Clicked A Few Times
6:18:07 PM PDT - Sat, Apr 26th 2014
I tried to do a dft calculation with fractional nuclear charge, but it complains "Error Message from Task 0:: Numerical result out of range". Thank you very much help me solving this problem!!

The input file is:

start h2o



title "Water in 6-31g basis set"



geometry units au

  O    0.00000000    0.00000000    0.00000000

  Bq_H 0.00000000    1.43042809   -1.10715266     charge 0.1

  H    0.00000000   -1.43042809   -1.10715266

end



charge -0.9



basis

  Bq_H library H 6-31g

  H    library 6-31g

  O    library 6-31g

end



dft

 xc  pbe0

end



task dft

Clicked A Few Times
9:38:13 AM PDT - Tue, Apr 29th 2014
I don't know what's the issue above, but the following calculation with fractional nuclear charge seems to execute correctly (although final results might be a concern)

echo



start HZ



title "HZ with fractional nuclear charge by nwchem"



geometry units angstroms

   Bq_H     0.0000      0.00000000    0.00000000     charge     0.9000

   H        0.7500      0.00000000    0.00000000

end



charge     -0.1000



basis

  Bq_H library H 6-311g**

  H    library 6-311g**

end



dft

  mulliken

  print "mulliken ao"

  xc xpbe96 cpbe96

end



task dft

Forum Regular
4:04:50 PM PDT - Tue, Apr 29th 2014
Hi,

After checking the code it turns out that the code does not like tag names such as

  Bq_H

instead 

  BqH

is properly detected as a hydrogen like Bq center. For the DFT code the difference is important as in the first case the basis functions on the Bq center are ignored.

Huub

Clicked A Few Times
10:59:33 PM PDT - Tue, Apr 29th 2014
I actually told Bq_H to use H's basis set by

Bq_H library H 6-311g**

do you think this is the case?


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