CCL: RE: BSSE

From: ep7 : at : dent.okayama-u.ac.jp
Subject: CCL: RE: BSSE
Date: Sat, 4 Jul 1998 18:46:00 +0900
         A few week ago, I send similar question to CCL.   The following is
 summary.
 <my question>
          I would like to ask about paper for interaction energy of water
  dimer corrected BSSE.
 <responce 1>
 Date: Wed, 24 Jun 1998 12:02:14 +0200 (MET DST)
 From: Dorothee Berthomieu <bertho : at : crit1.univ-montp2.fr>
 To: ep7 : at : dent.okayama-u.ac.jp
 Subject: Re: CCL:(H2O)2
 Content-Type: TEXT/PLAIN; charset=US-ASCII
 X-UIDL: 5774c4a9f894d97f57d2f9a3eb3d396f
 I can recommand you the article "Ab initio studies of hydrogen bonds :
 the water dimer paradigm" from Steve Scheiner in
 Annu. Rev. Phys. Chem. 1994 , vol 45: pp23-56
 Dorothee Berthomieu
 ENSCM
 LMCCCO
 Montpellier (FRANCE)
 <responce 2>
 Date: Wed, 24 Jun 1998 11:21:33 -0500 (CDT)
 From: Tapas Kar <tapas : at : risky3.thchem.siu.edu>
 To: ep7 : at : dent.okayama-u.ac.jp
 cc: CHEMISTRY : at : www.ccl.net
 Subject: Re: CCL:(H2O)2
 Content-Type: TEXT/PLAIN; charset=US-ASCII
 X-UIDL: 06e8dce6cd71033b747a17d57a25d1f3
 Here is a good reference for you.
 "Hydrogen Bonding, A theoretical perspective"
  by Steve Scheiner, Oxford
 Univ. Press.  ISBN 0-19-509011-x
 <responce 3>
 The most comprehensive study of the H2O dimer that
 I know is:
      "A systematic ab initio study of the water dimer in hierarchies of
                      basis sets and correlation models"
    Halkier A, Koch H, Jorgensen P, Christiansen O, Nielsen IMB, Helgaker T
        THEORETICAL CHEMISTRY ACCOUNTS  97: (1-4) 150-157 OCT 1997
 (the journalis the former Theoretica Chimica Acta. This was in the
 Jan Alml\"of memorial issue, whilch has plenty of other great stuff in
 it)
 JM
 ---------------------------------------------------------------------------
 dr. Jan M.L. Martin                Senior Lecturer, Computational Chemistry
        Department of Organic Chemistry/Kimmelman Building, Room 262
             Weizmann Institute of Science/Rechovot 76100/ISRAEL
 FAX +972(8)9344142 Phone +972(8)9342533 E-mail comartin : at :
 wicc.weizmann.ac.il
   *** research group WWW home page  http://theochem.weizmann.ac.il/   ***
 ---- kol ha-olam kulo gesher tzar me'od, v'ha-ikar lo l'hitpached k'lal ---
 <responce 4>
 In reply to a question by Masao Masamura, for refs to the water dimer and BSSE,
 E.Lewars supplied some dimer references. I would like to add the following
 to his list:
    M.Schuetz et al., J.Chem.Phys. 107 (1997) 4597.
 This study treats the dimer at the MP2 level with _very_ large basis sets
 and explicitly discusses the influence of BSSE and other errors.
 E.Lewars also pointed to a reference on the water hexamer (Chem Phys Letters
 1991, 176, 41-45). This work is by now slightly outdated, in particular it
 arrives at a proposed global minimum that is qualitatively different from
 later work using higher-level calculations (MP2 instead of HF-SCF), e.g.
  - C.J.Tsai and K.D.Jordan, Chem.Phys.Lett. 213 (1993) 181.
  - D.C.Clary et al., Nature 381 (1996) 501; J.Phys.Chem. 100 (1996) 18014.
 Note that recent experimental work seems to be in agreement with the cage
 structure found in these theoretical studies:
  - Saykally et al., J.Phys.Chem. A 101 (1997) 8995.
 I should also mention that M.Schuetz, Prof. H.-J.Werner and myself have just
 developed an improved NEMO potential that reproduces ab-initio MP2 energies
 of all the important pentamer and hexamer minimum structures perfectly
 (including the cage). A paper on these results will be submitted in a few weeks.
 Bernd Hartke
 --
 PD Dr. Bernd Hartke               e-mail: hartke : at :
 theochem.uni-stuttgart.de
 Dep. of Theoretical Chemistry     e-mail: bernd.hartke : at :
 rus.uni-stuttgart.de
 University of Stuttgart           http://www.theochem.uni-stuttgart.de/~hartke
 Pfaffenwaldring 55                Phone: +49-711-685-4409
 70569 Stuttgart                   FAX:   +49-711-685-4442
 GERMANY
 <responce 5>
 X-Sender: rothw : at : mail.rz.uni-duesseldorf.de
 X-Mailer: Windows Eudora Light Version 1.5.2
 Content-Type: text/plain; charset="us-ascii"
 To: ep7 : at : dent.okayama-u.ac.jp
 From: Wolfgang Roth <Wolfgang.Roth : at : uni-duesseldorf.de>
 Subject: Re: CCL:(H2O)2
 Date: Wed, 24 Jun 1998 19:07:22 +0000
 X-UIDL: b79c75bb4184e7f61e06e79b7745e6f1
 This are - to my knowledge - two of the newest papers about this topic:
 Theor. Chem. Acta 97 (1997) p. 150-157
 J. Chem. Phys. 107 (1997) p. 4597
 See also
 J. Phys. Chem. A 102 (1998) 754
 Yours
 Wolfgang Roth
 ==W=R======================W=o=l=f=g=a=n=g==R=o=t=h==
   Heinrich-Heine-Universitaet        Krabbenburg 29
   Physikalische Chemie I                "Boverhaus"
   40225 Duesseldorf                    40723 Hilden
   Germany
 = "http://www-public.rz.uni-duesseldorf.de/~rothw/"; =