From owner-chemistry@ccl.net Tue Nov  2 04:23:01 2010
From: "partha biswas partha361###gmail.com" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL:G: BSSE energy difference in G03 and NWChem
Message-Id: <-43053-101102042130-2817-6WziWYjpjAt+wlQwOjnxgQ*o*server.ccl.net>
X-Original-From: "partha  biswas" <partha361^_^gmail.com>
Date: Tue, 2 Nov 2010 04:21:28 -0400


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