From sokalski@mvax.ci.pwr.wroc.pl  Sat Apr  2 04:03:25 1994
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From: <sokalski@mvax.ci.pwr.wroc.pl>
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Date: Sat, 02 Apr 1994 09:37:13 CET
To: CHEMISTRY@ccl.net
Message-ID: <0097C594.53E8B3A0.28298@mvax.ci.pwr.wroc.pl>
Subject: CCL: Request for a code for distributed multipole


> R.Jaeger writes: I am trying to describe torsional potentials with
> point charges derived from Mulliken population analysis.
> I got the impression that the results could be improved if I 
> include higher multipole moments (dipole, quadrupole) into the
> electrostatic interaction. Does anyone know about a program which 
> can use Gaussian 92 results as input for distributed multipole analysis ?

  You can use CAMM program interfacing GAUSSIAN 82/86 described in Computer 
Physics Communications  52,397-408(1989) and distributed by CPC Program Library, 
Queen's  University of Belfast, N. Ireland or its later versions adapted to 
interface RWF from GAUSSIAN 90 or 92. According to Marc Spackman comparative 
study in J.Chem.Phys.,85,6587(1986) results obtained from Cumulative Atomic 
Multipole Moments (CAMM) are numerically equivalent to Stone Distributed
Multipole Analysis (although both techniques are derived using different
principles).  Actually, as you seem to work at Dept. of Chemistry of UoT, you 
may find early version of CAMM in the building on St. George St ! During my 
short stay at UoT in July 1981 I inserted with the help of Ray Poirier early 
GAUSSIAN 70 version of CAMM from 1980 into the 1-electron properties link of 
MONSTERGAUSS which was then the main quantum chemical workhorse at your 
Department. Perhaps Mike Peterson can give you hand in locating this code.
  Your impression regarding possible improvement of torsional barriers by
the use of atomic multipoles is correct ! CAMM technique has been already 
tested in improving description of torsional potentials in HS-SH and HO-OH 
(Int.J.Quantum Chem. Quantum Biol. Symp.,18,61-71(1991). Further improvement
of this technique is described in paper written by K. Strasburger whivh will
soon appear in Chem.Phys.Lett.,1994.

                        Greetings - W.A. Sokalski
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From CHEM8@vax.york.ac.uk  Sat Apr  2 14:03:30 1994
Received: from leeman.york.ac.uk  for CHEM8@vax.york.ac.uk
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Via: uk.ac.york.vax; Sat, 2 Apr 1994 19:36:03 +0100
Date: Sat, 2 Apr 94 19:40 BST
From: "John Waite, Tel 1-7238958, N.H.R.F., Vas. Konstantinou 48, Athens 116-35" 
      <CHEM8@vax.york.ac.uk>
To: CHEMISTRY <CHEMISTRY@ccl.net>
Subject: Ground state multiplicity of NiS?
Message-ID: <"leeman.yor.416:02.03.94.18.36.06"@york.ac.uk>


 Hi netters,
    Coes anyone know the ground state multiplicity of Nickel Sulphide
 and, maybe, even the total energy?
   References would be most useful, concerning computations on this
 compound.
    Hopefully,
         John Waite        chem8@vax.york.ac.uk