From: kum@delofon.msk.su (Kumskov Mihail Ivanovich.)
Subject: Russian scientists looking for partners to complete project in NEW quantum chemistry
Keywords: computer chemistry
Reply-To: kum@delofon.msk.su
Organization: Interbranch Enterprise Delofon,Ltd and A/O MAG 
Date: Mon, 31 Aug 92 18:26:08 -0500


            Wanted: Scientific and/or Business Partners
            -------------------------------------------
        Project:  "New Algorithms in Quantum Chemistry"

The Objective of the Project:
The development of methods and software for the construction  of
high accuracy atomic wave functions.

With the  use  of  the Hylleraas basis in spherical coordinates,
2,3,4-body wave functions are constructed.  These functions  can
also be  used for the investigation of ground and excited states
for complicated (multielectron) structures.
The project  is  developed  by  a  group  of   scientists   from
Mechanical and Mathematical Faculty and Chemical Faculty (Moscow
State  University).
Chiefs of   the   project:    Academicians    N.S.Zefirov    and
N.S.Bakhvalov.

Nowadays, the  development  of  the  methods  and  software  for
2,3-body  wave  functions  is  finished.  The  results  obtained
demonstrate higher accuracy and are faster  in  comparison  with
classical methods (e.g. King F.W.,  J.Ch.Phys.,  v.93, N4, 1990,
p.2570).

The program package TBP-1 (Three-Body Problem),  which allows to
calculate the most complicated integrals considerably faster (20
times on the average) than before without loss of  accuracy,  is
of significant interest in  itself.  These  integrals  form  the
basis  for the evaluation of matrix elements in any technique of
wave  function  calculation  which  includes  the  use  of   the
Hylleraas basis.

To complete  this  work,  we  need  sponsors   and/or   partners
urgently. Our proposals are:
1. The  adaptation  of  the  existing  software  to the accepted
standard for future commercial usage.
Period of implementation: six months.
2. The   creation  of  the  methods  for  4-body  wave  function
construction and software design in accordance with the required
standard.
Period of implementation: 15 months.

Long-Term Project:
The development of methods and software for N-electron atom wave
functions   with   open   shells   (using   the  nonrelativistic
approximation or including relativistic corrections) by means of
the  couple pair theory methods or many body perturbation theory
(in the Hylleraas basis or using the finite-difference approach).

Address for communication:
        Dr. Kumskov M.I.
        Mathematical Chemistry and Computer Design Lab.
        Zelinsky Institute of Organic Chemistry
        (Russian Academy of Sciences)
        Leninsky Prosp.47, Moscow 117913
        Russia.                       Phone: (7-095)135-90-89
                                      Fax  : (7-095)135-53-28
        Dr. Kumskov M.I.
        Mathematical Chemistry and Computer Design Lab.
        Zelinsky Institute of Organic Chemistry
        (Russian Academy of Sciences)
        Leninsky Prosp.47, Moscow 117913
        Russia.                       Phone: (7-095)135-90-89
                                      Fax  : (7-095)135-53-28
P.S. We will be very grateful for any information about  persons
or organizations who can be interested in such problems.


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