From owner-chemistry@ccl.net Wed Nov 3 18:12:01 2010 From: "A VM fray.gory__gmail.com" To: CCL Subject: CCL:G: BSSE energy difference in G03 and NWChem Message-Id: <-43064-101103180152-2866-n+Ozm/18DBLnSHt+qIhqcg#server.ccl.net> X-Original-From: A VM Content-Type: multipart/alternative; boundary=0016367fa440f5d71704942bc767 Date: Wed, 3 Nov 2010 16:21:06 -0400 MIME-Version: 1.0 Sent to CCL by: A VM [fray.gory * gmail.com] --0016367fa440f5d71704942bc767 Content-Type: text/plain; charset=ISO-8859-1 Sir partha biswas, In this nwchem input you are not computing a M05-2x calculation, Alvaro 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> > > --0016367fa440f5d71704942bc767 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Sir partha biswas,

In this nwchem input = you are not computing a M05-2x calculation,

Alvaro=



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

Sent to CCL by: "partha =A0biswas" [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.<= br> Both the jobs ran successfully with following results:

In NWChem

BSSE Error=3D 0.001774669
Corrected energy =3D -132.89948836
In Gaussian

BSSE energy =3D 0.00165022
Corrected energy =3D -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=3D 0.001387039
Corrected energy =3D -132.162177794
In Gaussian03(HF/6-31g)

BSSE Error=3D 0.0013870449
Corrected energy =3D -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
=A0O =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.54122800 =A0 -0.09769000 =A0 =A00.0= 0050800
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.58500900 =A0 -0.00294800 =A0 -0.008= 53800
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.98167500 =A0 =A00.74227700 =A0 -0.0= 0278600
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.41171900 =A0 =A00.01749500 =A0 -0= .00026300
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.58776600 =A0 -0.46249000 =A0 =A00= .85508000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.83081200 =A0 =A00.92026600 =A0 -0= .03925000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.59589900 =A0 -0.53804600 =A0 -0.8= 0673200

end

basis "ao basis" spherical
=A0O library 6-31g
=A0H library 6-31g
=A0N library 6-31g
=A0bqO library O 6-31g
=A0bqH library H 6-31g
=A0bqN library N 6-31g
end

driver
=A0clear
end

bsse
=A0mon =A0water 1 2 3
=A0mon ammonia 4 5 6 7
end

task scf optimize



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