B2PLYP and cgmin

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Dear NWChem users and developers,
I'm trying to apply the double-hybrid functional B2PLYP together with the quadratic convergence algorithm, and after the successful SCF algorithm for the DFT part, I'm getting the following error message:

 ------------------------------------------------------------------------
 mp2:scftype absent        1
 ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------


Below please find a minimal example for the water molecule.

Is there a problem with my input or is this feature not implemented yet?

Thanks a lot,
Vincent

start test
title "Test B2PLYP with cgmin"

geometry units angstrom
   O      0.00000000     0.00000000     0.11726921
   H      0.75698224     0.00000000    -0.46907685
   H     -0.75698224     0.00000000    -0.46907685
end

basis spherical
  * library cc-pvdz
end

dft
  xc pbe96 HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
  dftmp2 semidirect
  cgmin
end

task dft energy

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Vincent
The cgmin part of the DFT code is not compatible with the dftmp2 method yet.
Edo

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Vincent,
I looked into this and the problem was mainly a bit of plumbing passing the right information around. So I have just fixed this and checked it into the development version. I have uploaded a patch for this problem.

These are the steps needed to apply the patch
1) cd $NWCHEM_TOP
2) wget http://www.nwchem-sw.org/images/Cgmin-DoubleHybrid.patch.gz
3) gzip -d Cgmin-DoubleHybrid.patch.gz
4) patch -p0 < Cgmin-DoubleHybrid.patch
5) recompile

Best wishes, Huub

Just Got Here
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Hi Huub,
thank you very much! It works perfectly.

Best regards,
Vincent


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