This is the second of six papers referred to on the Postdoc page
Each individual page is displayed in its original handwritten format.
If you wish to download the entire paper in a single pdf file, click here
New developments in the Barnett-Coulson method
for calculating molecular integrals
Further expansions and transformations;
Ancillary techniques and basic integrals
The Laplace expansion of real Slater atomic orbitals is developed in terms of the Barnett-Coulson zeta functions, the Gaunt coefficients, and regular solid harmonics of the displacement vector. A related expansion is also derived for the vibrational derivatives of such orbitals. Powerful techniques are applied to the acceleration of convergence and the retrieval of auxiliary functions from structured lists. A detailed description is given of certain important basic integrals.
|2. THE HOBSON-BARNETT-COULSON EXPANSION
|3. THE EXPANSION FOR ORBITAL GRADIENTS
|4. DISPLACEMENT DERIVATIVES OF ZETA FUNCTIONS
|5. THE SHANKS-WYNN TRANSFORMATION
|6. LIST-GENERATION AND INDEXED RETRIEVAL
|APPENDIX A: BASIC ALGEBRAIC INTEGRALS
|APPENDIX B: BASIC AZIMUTHAL INTEGRALS
|APPENDIX C: BASIC POLAR INTEGRALS