On Tue, Nov 2, 2010 at 4:21 AM, partha biswas partha361###
gmail.com <owner-chemistry(~)ccl.net> wrote:
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
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