Subject: Summary of molecular integrals

From: "Todd J. Raeker" <[email-masked]>
Date: Fri, 7 Jul 1995 10:52:51 -0400 (EDT)

Hello all,

  A couple of weeks ago I asked about good source of information on molecular 
integrals.  Here is a summary of all replies I have recieved.  I have edited
the replies to just site the refernces.  Some comments are removed.

******* 1 ********
A couple of good papers, from the Gamess manual, are:

          "Numerical Integration Using Rys Polynomials"
              H.F.King and M.Dupuis   J.Comput.Phys. 21,144(1976)

          "Evaluation of Molecular Integrals over Gaussian
                                               Basis Functions"
             M.Dupuis,J.Rys,H.F.King  J.Chem.Phys. 65,111-116(1976)

          "Molecular Symmetry and Closed Shell HF Calculations"
           M.Dupuis and H.F.King   Int.J.Quantum Chem. 11,613(1977)

          "Computation of Electron Repulsion Integrals using
                     the Rys Quadrature Method"
              J.Rys,M.Dupuis,H.F.King J.Comput.Chem. 4,154-157(1983)

An excellent paper to start with is

    "The Gaussian Function in Calculations of Statistical
     Mechanics and Quantum Mechanics" I.Shavitt in
     _Methods in Computational Physics_ 2,1(1963)

******* 2 ********
Computational Techniques in Quantum Chemistry and Molecular Physics
  Diercksen, Sutcliffe, and Veillard.

-Contains a chapter called 'Introduction to Molecular Integral 
Evaluation' which discusses integrals of slater and of gaussian type 
orbitals.

ETO Multicenter Molecular Integrals
  Edited by Charles A. Weatherford and Herbert W. Jones.

J. Fernandez Rico, J.Chem.Phys. 91 (7), 1989 to latr dates

******* 3 ********
For a good review of the efficient calculation of quantum chemical
integrals, see

P. M. W. Gill, Advan. Quantum Chem. 25, 141 (1994).

******* 4 ********
    S. Obara and A. Saika, J. Chem. Phys. 84 (1986) 3963.
    S. Obara and A. Saika, J. Chem. Phys. 89 (1988) 1540

It is a self-contained reference, it goes straight to the point,
it contains formulas for all integrals you normally need: overlap
(easy!), nuclear attraction, electron-electron repulsion, kinetic
energy, multipole moments, electric field and e.f.  gradient, angular
momentum, and spin-orbit. 

Dr. Todd J. Raeker         |  Department of Chemistry
[email-masked]     |  Kent State University
Phone (216)-672-2986       |  Kent, OH 44242-0001