From owner-chemistry@ccl.net Thu Mar 2 03:17:00 2017 From: "Debasish Mandal debu1500%%gmail.com" To: CCL Subject: CCL:G: Perturbation theory energy analysis Message-Id: <-52666-170302031510-14802-qq4Rs4kjzMf+Uy8MtHgamg-$-server.ccl.net> X-Original-From: Debasish Mandal Content-Type: multipart/alternative; boundary=94eb2c04f68683b6eb0549bb06ee Date: Thu, 2 Mar 2017 10:15:00 +0200 MIME-Version: 1.0 Sent to CCL by: Debasish Mandal [debu1500*_*gmail.com] --94eb2c04f68683b6eb0549bb06ee Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi, You can try SAPT- SymmetryAdapted Perturbation Theory analysis. Please go through http://www.physics.udel.edu/~szalewic/SAPT/manual.pdf Thanks Debasish =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Debasish Mandal Post Doctoral Research Fellow C/o- Prof. Sason Shaik Institute of Chemistry The Hebrew University of Jerusalem, Givat Ram Campus, Jerusalem, 91904, Israel E-mail: debu1500#%#gmail.com Mob.No-08017296958 =E2=80=9CI=E2=80=99m thankful to all those who said =E2=80=98NO=E2=80=99 to= me it's because of them, I did it myself=E2=80=9D Einstein On Wed, Mar 1, 2017 at 9:28 PM, Ahmed Saeed ahmed_said5899-.-yahoo.com < owner-chemistry#%#ccl.net> wrote: > > Sent to CCL by: "Ahmed Saeed" [ahmed_said5899###yahoo.com] > Dear colleagues, > Hope you are doing well. I am studying the interaction > between two organic molecules and I wanna study the > effect of the non-bonding interactions on the > stability of the formed adduct. My advisor told me to > make a perturbation theory energy analysis to conduct > this investigation. What are the steps of this > analysis? And can I get it directly from the Gaussian > 09 output file? I will be very grateful if anyone can > help > Thank you. > Ahmed > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --94eb2c04f68683b6eb0549bb06ee Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 You can t= ry SAPT-=C2=A0SymmetryAdapted Perturbation Theory analysis. Please go throu= gh=C2=A0h= ttp://www.physics.udel.edu/~szalewic/SAPT/manual.pdf

Thanks

Debasish

=
=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D
Debasish Mandal
Post Doctoral Research Fellow
<= span style=3D"font-family:garamond,serif">C/o- Prof. Sason Shaik
Institute of Chemistry
The Hebrew Univers= ity of Jerusalem,
Givat Ram Campus,
Jerusalem, 91904, Israel
E-mai= l: debu1500#%#gmail.c= om
Mob.No-08017296958


=

=E2=80=9CI=E2=80=99m thankful to a=
ll those who said =E2=80=98NO=E2=80=99 to me it's because of them, I di=
d it=C2=A0
myself=E2=80=9D Einstein

=

On Wed, Mar 1, 2017 at 9:28 PM, Ahmed Saeed = ahmed_said5899-.-yahoo.com <owner-c= hemistry#%#ccl.net> wrote:
Sent to CCL by: "Ahmed=C2=A0 Saeed" [ahmed_said5899###yahoo.com]
Dear colleagues,
Hope you are doing well. I am studying the interaction
between two organic molecules and I wanna study the
effect of the non-bonding interactions on the
stability of the formed adduct. My advisor told me to
make a perturbation theory energy analysis to conduct
this investigation. What are the steps of this
analysis? And can I get it directly from the Gaussian
09 output file? I will be very grateful if anyone can
help
Thank you.
Ahmed



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--94eb2c04f68683b6eb0549bb06ee-- From owner-chemistry@ccl.net Thu Mar 2 06:57:01 2017 From: "Sergio Emanuel Galembeck segalemb[]usp.br" To: CCL Subject: CCL: Perturbation theory energy analysis Message-Id: <-52667-170302065611-2689-Xt9NISirl6o399pK2gXXyg[*]server.ccl.net> X-Original-From: "Sergio Emanuel Galembeck" Date: Thu, 2 Mar 2017 06:56:09 -0500 Sent to CCL by: "Sergio Emanuel Galembeck" [segalemb*o*usp.br] Dear Ahmed, Probably your advisor suggest you to do a SAPT calculation. The easiest way to do that is using psi4 software. It is free and easy to use. But, there are several different methods to do a Energy Decomposition Analysis. I very good review is: M. J. Phipps, T. Fox, C. S. Tautermann and C.-K. Skylaris, Chem. Soc. Rev., 2015, 44, 3177. if you need some help, please feel free to contact me. Best regards, Sergio