This is the second of six papers referred to on the Postdoc page
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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||6|
|3. THE EXPANSION FOR ORBITAL GRADIENTS||10|
|4. DISPLACEMENT DERIVATIVES OF ZETA FUNCTIONS||14|
|5. THE SHANKS-WYNN TRANSFORMATION||19|
|6. LIST-GENERATION AND INDEXED RETRIEVAL||35|
|APPENDIX A: BASIC ALGEBRAIC INTEGRALS||63|
|APPENDIX B: BASIC AZIMUTHAL INTEGRALS||75|
|APPENDIX C: BASIC POLAR INTEGRALS||80|