CHELPG calculation

[Chandan Choudhury]

Dear Users,

I want to calculate the CHELPG ESP charges for a HF optimized 60 atoms molecule.

I used the following syntax at the end of input file:

start 661_intermediate

title "Intermediate SCF structure"

geometry units angstroms print xyz autosym

  C       -1.19884        2.58797        0.53288

  C       -1.86226        1.45293        1.32813

  C       -3.36063        1.22088        1.05934

  C        0.28191        2.80265        0.89732

  C       -3.72698        0.58900       -0.29984

  C        1.22685        1.77132        0.26624

  C       -3.87647        1.57647       -1.46744

  C        2.68821        1.94754        0.69638

...

...

end

basis

 C library 6-31g

 O library 6-31g

 H library 6-31g

end

task esp

esp

end

Please let me know if this is correct. Do I need to specify CHELPG somewhere?

Thank you!

[Edoardo Aprà]

Here are links to examples of ESP input files

https://github.com/nwchemgit/nwchem/blob/master/QA/tests/esp/esp.nw

https://github.com/nwchemgit/nwchem/blob/master/QA/tests/esp_benzene/esp_benzene.nw