CCL:G: BSSE energy difference in G03 and NWChem



 Sent to CCL by: "partha  biswas" [partha361]^[gmail.com]
 Sir,
 I have ran the BSSE calculation for water-ammonia cluster in NWCHem as well
 as in Gaussian03.I have used the dft method m05-2x/6-31g as the basis set.
 Both the jobs ran successfully with following results:
 In NWChem
 BSSE Error= 0.001774669
 Corrected energy = -132.89948836
 In Gaussian
 BSSE energy = 0.00165022
 Corrected energy = -132.89804157
 My concern is that the corrected energies values differ by a value of
 3KJ/Mol(0.9kcal/mol) whereas the BSSE errors differ by
 0.32kJ/mol(0.077kcal/mol).
 So what is the reason for huge difference in corrected energies ..!!.
 Moreover I have ran the BSSE Calculation in NWchem and Gaussian03 with HF
 method also.There i have found the results quite similar in Gaussian and
 NWChem.
 In NWChem(HF/6-31g)
 BSSE Error= 0.001387039
 Corrected energy = -132.162177794
 In Gaussian03(HF/6-31g)
 BSSE Error= 0.0013870449
 Corrected energy = -132.162177768
 Please see this input file for NWChem
 scratch_dir /scratch
 title "waterammonia bsse calc "
 start waterammonia
 ##memory global 1024 mb stack 2048 mb heap 2048 mb
 geometry
  O                 -1.54122800   -0.09769000    0.00050800
  H                 -0.58500900   -0.00294800   -0.00853800
  H                 -1.98167500    0.74227700   -0.00278600
  N                  1.41171900    0.01749500   -0.00026300
  H                  1.58776600   -0.46249000    0.85508000
  H                  1.83081200    0.92026600   -0.03925000
  H                  1.59589900   -0.53804600   -0.80673200
 end
 basis "ao basis" spherical
   O library 6-31g
   H library 6-31g
   N library 6-31g
   bqO library O 6-31g
   bqH library H 6-31g
   bqN library N 6-31g
 end
 driver
  clear
 end
 bsse
  mon  water 1 2 3
  mon ammonia 4 5 6 7
 end
 task scf optimize