ESP with MP2

[Timothe Melin]

Dear all, 

I would like to know if it is possible to generate an electrostatic potential (ESP) with MP2 and having the ESP calculated only for the grid point. 

In the module ESP, I can not choose which method to use to generate the ESP and in the property module, it looks like even if I give the movecs generated by the MP2 module, it still generates the RHF ESP.

Best,

Timothé Melin

[Edoardo Aprà]

Timothe

This sounds like a bug to me.

Could you please open a github issue at the URL https://github.com/nwchemgit/nwchem/issues/new?assignees=&labels=&template=bug_report.md&title= by uploading an input file that reproduces the problem?

[Edoardo Aprà]

Could you try this input? It seems to generate different ESP maps for MP2 vs SCF. I have followed the prescription described in https://nwchemgit.github.io/MP2.html#one-electron-properties-and-natural-orbitals to compute MP2 related properties.

 

 echo  
  start nacl_mp2_esp  

  geometry nocenter noautoz noautosym  
   Na                   -0.00000000     0.00000000    -0.70428494  
   Cl                    0.00000000    -0.00000000     1.70428494  
  end  

  basis  
    * library 6-31g*  
  end  

 task scf

  property  
   esp  
   grid pad 4.0 ngrid 20 output esp-scf.cube  
  end  
 
 task scf property
 
 mp2
  freeze atomic
 end

 task mp2 gradient

  property  
   esp  
   grid pad 4.0 ngrid 20 output esp-mp2.cube  
   vectors  nacl_mp2_esp.mp2nos
  end  

  task mp2 property 

[Timothe Melin]

Hey Edoardo, 

Thank you for looking into that.

I can try this input. I generate the file needed to report the issue. Unfortunately, I will not be able to share the geometry for the calculation so hopefully it will be fine.

Best,

[Timothe Melin]

Hey Edoardo, 

Using your input it did work. I think my mistake was to not use the task mp2 gradient.

Best,