Dear Susi;

Thank you very much for your reply. I now un= derstand what I should do. But, one thing more, how can get a good basis se= t (like aug-cc-pVTZ type) for the ghost atom?

With best regards

= Mehdi

&= nbsp;

-------------------------------------------------------------------------= -----------------------------------------------------

`The man who makes no mistakes does not usually make anything.'=

= ; &n= bsp; Edwa= rd John Phelps (1822-1900)

---------------------------= ---------------------------------------------------------------------------= ------------------------
Mehdi D. Esrafili, Ph.D.

Assistant Professor of Physical Chemistry
Current address= : Department of Chemistry,

Faculty of Basic Sc= iences,University of

Maragheh, Iran.

E-mail 1: m_esrafili]=[yahoo.com
E-mail 2: esrafili]=[maraghe= h.ac.ir

-----= ---------------------------------------------------------------------------= ----------------------------------------------

<= /div>

On Monday, A= pril 11, 2016 5:06 AM, Susi Lehtola susi.lehtola+/-alumni.helsinki.fi <o= wner-chemistry]=[ccl.net> wrote:

Sent to CCL by: Susi Lehtola [susi.lehtola- -alumni.he= lsinki.fi]
On 04/09/2016 11:24 PM, Mehdi Esrafili m_esrafili-,-yahoo.com= wrote:
> Dear Dr. V=C3=ADctor Lua=C3=B1a Thank you so much for your = prompt reply. But,
> when I add the ghost atom (denoted as Bq atom) f= or the the middle of
> the H...N bond of the optimized hydrogen-bonde= d FH...NCH complex,
> even using a large base set located on the Bq a= tom, the total energy
> is not changed at all. Also, the number of ba= sis functions and
> primitive gaussians are also same. Is there any s= pecial command in
> Gaussain for doing such calculations? With best r= egards Mehdi

Dear Mehdi,

I bet you did not specify basis = functions for the ghost atom. Gaussian
has a nasty way of running calcu= lations even if you forget to specify
basis functions for some center. = This must be the case, if the number of
basis functions did not change.=

It is hard to find the problem if you don't attach an input file, p= lease
do so the next time...
--
--------------------------------= ---------------------------------------
Mr. Susi Lehtola, PhD &nbs= p; Chemist Postdoctoral Fellow
susi.lehtola= []alumni.helsinki.fi Lawrence Berkeley National Laboratory
http://www.helsink= i.fi/~jzlehtol USA
------------------------------------------------= -----------------------

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------=_Part_542693_1010155837.1460351850953-- From owner-chemistry@ccl.net Mon Apr 11 13:56:01 2016 From: "Guzman, Francisco fg58:+:njit.edu" To: CCL Subject: CCL: basis set augmented with bond-function Message-Id: <-52140-160411125004-9795-7a0D/VPM4U0+dYdxpSCKCg.@.server.ccl.net> X-Original-From: "Guzman, Francisco" Content-Type: multipart/alternative; boundary=001a113a2cb4c2cf2a053038557c Date: Mon, 11 Apr 2016 12:49:58 -0400 MIME-Version: 1.0 Sent to CCL by: "Guzman, Francisco" [fg58(0)njit.edu] --001a113a2cb4c2cf2a053038557c Content-Type: text/plain; charset=UTF-8 Check out basis set exchange. They have many basis sets and formats availible. https://bse.pnl.gov/bse/portal On Monday, April 11, 2016, Mehdi Esrafili m_esrafili~~yahoo.com < owner-chemistry_-_ccl.net> wrote: > Dear Susi; > Thank you very much for your reply. I now understand what I should do. > But, one thing more, how can get a good basis set (like aug-cc-pVTZ type) > for the ghost atom? > With best regards > Mehdi > > > > ------------------------------------------------------------------------------------------------------------------------------ > `The man who makes no mistakes does not usually make anything.' > Edward John Phelps (1822-1900) > ------------------------------------------------------------------------------------------------------------------------------ > > Mehdi D. Esrafili, Ph.D. > Assistant Professor of Physical Chemistry > *Current address*: Department of Chemistry, > Faculty of Basic Sciences,University of > Maragheh, Iran. > E-mail 1: m_esrafili_._yahoo.com > E-mail 2: esrafili_._maragheh.ac.ir > > > ------------------------------------------------------------------------------------------------------------------------------ > -- Francisco Guzman PhD Candidate Otto H. York Department of Chemical, Biological and Pharmaceutical Engineering New Jersey Institute of Technology Email: fg58_-_njit.edu, guzman.research_-_gmail.com Cell: 347-806-3977 --001a113a2cb4c2cf2a053038557c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Check out basis set exchange. They have many basis sets and formats availib= le.

https://bse.pnl= .gov/bse/portal

On Mond= ay, April 11, 2016, Mehdi Esrafili m_esrafili~~yahoo.com <owner-chemist= ry_-_ccl.net> wrote:

Dear Susi;
Thank you very much for your reply. I now understand what I should do. But,=20 one thing more, how can get a good basis set (like aug-cc-pVTZ type) for the ghost atom?
With best regards
=
Mehdi=C2=A0
=C2=A0
=C2=A0
-------------------------------------------------------------= -----------------------------------------------------------------=C2=A0=C2= =A0
`The man who makes no mistakes does not usually make anything.&= #39;
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Edward John= Phelps (1822-1900)
-----------------------------------------------= ---------------------------------------------------------------------------= ----
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical C= hemistry=C2=A0
Current address:=C2=A0Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_e= srafili_._yahoo.com
E-mail 2: esrafili_._maragheh.ac.ir
--------------------------= ---------------------------------------------------------------------------= -------------------------

= Francisco Guzman
PhD Candi= date

= Otto H. York Department of Chemical, Biological and Pharmaceu= tical Engineering
New Jersey Institute of Technology

Email:=C2=A0fg58_-_njit.edu,=C2=A0guzman.research_-_gmail.com
Cell:=C2=A0347-806-3977

--001a113a2cb4c2cf2a053038557c--