CCL:G: AMSOL Question

["Dr. Seth Olsen" <s.olsen1%a%uq.edu.au>]

 Sent to CCL by: "Dr. Seth Olsen" [s.olsen1*o*uq.edu.au]
Jim makes a good point here.  Either the Effective Fragment Potential
 and the Fragment Molecular Orbital method are implemented in GAMESS.
 They will both likely do well, since the most important terms in the
 intermolecular perturbation tend to be the electrostatic ones.  FMO
 also
 incorporates exchange effects, as well as polarization (EFP might do
 this too - I need to reread the reference).  If your solute is larger
 than your solvent than you may be able to get quick results using FMO
 if
 you make good use of the GDDI parallelization.
 Cheers,
 Seth
 Jim Kress ccl_nospam[A]kressworks.com wrote:
>  Sent to CCL by: "Jim Kress" [ccl_nospam|*|kressworks.com]
>  Why don't you try the Fragment Method in GAMESS/ PCGAMESS?  It was
> specifically designed for system such as yours.
>  
>  Jim
>  
> >  -----Original Message-----
> > From: Mark Zottola mzottola * gmail.com
> >  [mailto:owner-chemistry^ccl.net]
> >  Sent: Saturday, January 28, 2006 11:49 AM
> >  To: Kress, Jim
> >  Subject: CCL:G: AMSOL Question
> >  Sent to CCL by: Mark Zottola [mzottola||gmail.com]
> >  ------=_Part_11700_8950891.1138462191404
> >  Content-Type: text/plain; charset=ISO-8859-1
> >  Content-Transfer-Encoding: quoted-printable
> >  Content-Disposition: inline
> > I am exploring the behaviour of a modestly-sized molecule in
> >  water.  As the PCM models for water are known to fail to
> >  account for charge transfer, the other ab initio method would
> >  be to include a solvation shell.  As this molecule would
> >  require approximately 10 waters, I would like to get an
> >  initial answer much quicker than ab initio methods on such a
> >  system would allow.  Since AMSOL is parameterized to account
> >  for charge transfer, etc., it seems the obvious choice to
> >  answer my questions.
> >  To that end, I have a few unresolved questions after reading the AMSOL
> >  manual:
> > 1)  How does one build the z-matrix format that is used in
> >  AMSOL?  This is not the traditional z-matrix form used in
> >  Gaussian.  I can build a z-matrix
> >  - the question is how does one build an AMSOL z-matrix?
> > 2)  There appears to be a vicious circle in the creation of
> >  an AMSOL input deck.  The input deck requires charges from an
> >  AMSOL run in order to run th= e calculation.  How does one
> >  get AMSOL charges before running an AMSOL job?  = I am sure I
> >  am misunderstanding the situation, but not sure where my
> >  mis-understanding arises.
> >  Thanks for your help!
> >  Mark
> >  ------=_Part_11700_8950891.1138462191404
> >  Content-Type: text/html; charset=ISO-8859-1
> >  Content-Transfer-Encoding: quoted-printable
> >  Content-Disposition: inline
> > <div>I am exploring the behaviour of a modestly-sized
> >  molecule in water.&nb= sp; As the PCM models for water are
> >  known to fail to account for charge tra= nsfer, the other ab
> >  initio method would be to include a solvation shell.&nb= sp;
> >  As this molecule would require approximately 10 waters, I
> >  would like to=  get an initial answer much quicker than ab
> >  initio methods on such a system=  would allow.&nbsp; Since
> >  AMSOL is parameterized to account for charge tran= sfer,
> >  etc., it seems the obvious choice&nbsp;to answer my questions.
> >  </div>
> >  <div>&nbsp;</div>
> > <div>To that end, I have a few unresolved questions after
> >  reading the AMSOL=  manual:</div>
> >  <div>&nbsp;</div>
> >  <div>1)&nbsp; How does one build the z-matrix format that is
> >  used in AMSOL?= &nbsp; This is not the traditional z-matrix
> >  form used in Gaussian.&nbsp; I = can build a z-matrix - the
> >  question is how does one build an AMSOL z-matrix= ?</div>
> >  <div>&nbsp;</div> <div>2)&nbsp; There appears
> >  to be a vicious
> >  circle in the creation of an AM= SOL input deck.&nbsp; The
> >  input deck requires charges from an AMSOL run in = order to
> >  run the calculation.&nbsp; How does one get AMSOL charges
> >  before r= unning an AMSOL job?&nbsp; I am sure I am
> >  misunderstanding the situation, b= ut not sure where my
> >  mis-understanding arises.&nbsp;=20 </div>
> >  <div>&nbsp;</div>
> >  <div>Thanks for your help!</div>
> >  <div>&nbsp;</div>
> >  <div>&nbsp;</div> <div>Mark</div>
> >  ------=_Part_11700_8950891.1138462191404--
> > -= This is automatically added to each message by the mailing
> >  script =- To recover the email address of the author of the
> >  message, please change the strange characters on the top line
> >  to the ^ sign. You can also look up the X-Original-From: line
> >  in the mail header.> Conferences:
> >  http://server.ccl.net/chemistry/announcements/conferences/
> > Search Messages: http://www.ccl.net/htdig  (login: ccl,
> >  Password: search)>
> >  -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
> >  -+-+-+-+-+>
>  
>