BSSE

[Mariana H]

Dear all, 

I was wondering if you could advise me on this error I obtain with NwChem version 7.0.2. I am trying to obtain a counterpoise bsse correction using an input file given as an example in the NwChem manual by defining ghost atoms and ghost basis functions in the following way:

echo

start CO+_PBE

title CO+_PBE

geometry units au noautosym

 O        0.00000000     0.00000000     0.22143139

 H        1.43042868     0.00000000    -0.88572555

 H       -1.43042868     0.00000000    -0.88572555

 bqH      0.71521434     0.00000000    -0.33214708

 bqH     -0.71521434     0.00000000    -0.33214708

 bqO      0.00000000     0.00000000    -0.88572555

end

basis

 H library aug-cc-pvtz

 O library aug-cc-pvtz

 bqH library H aug-cc-pvtz

 bqO library O aug-cc-pvtz

end

dft

direct

vectors output CO+.movecs

xc pbe0

convergence diis 5

grid xfine

iterations 300

end

bsse

mon first 1 2 3

mon sec 4 5 6

end

task dft energy

 

and obtain the following error:

 *********************************

  * INPUT ERROR                   *

  * please define bq+element name *

  * in the geometry section       *

  * e.g. bqSi                     *

  *********************************

 ------------------------------------------------------------------------

  bq DFT atom with no atom type                    0

Even though I specified the ghost atom as described in the error message above.

I found a person reporting a similar error in this forum in 2018 which did not get resolved and was wondering if possibly anyone has encountered the same problem and resolved it since then?

Any help and advice would be much appreciated.

Best wishes, Mariana. 

[Edoardo Aprà]

NWChem reports an error for this input file because you are using two different options for computing BSSE in NWChem.

If you wish to use the task directive for BSSE calculations, then you would need to remove the bq labels from the geometry input section,

since NWChem will automatically create the required dimer and ghost monomer geometries. The bq input lines are only required for the basis input section.

geometry units au

 O        0.00000000     0.00000000     0.22143139

 H        1.43042868     0.00000000    -0.88572555

 H       -1.43042868     0.00000000    -0.88572555

 H      0.71521434     0.00000000    -0.33214708

 H     -0.71521434     0.00000000    -0.33214708

 O      0.00000000     0.00000000    -0.88572555

end

basis

* library aug-cc-pvtz

 bqH library H aug-cc-pvtz

 bqO library O aug-cc-pvtz

end

[Mariana H]

Hi Edoardo, thank you so much for clarifying this!

All the best, Mariana. 

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