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physics.comp-ph2019
Compact Formulae for Three-Center Nuclear Attraction Integrals Over Exponential Type Functions
Richard M. Slevinsky, Hassan Safouhi
In any ab initio molecular orbital (MO) calculations, the major task involves the computation of the so-called molecular multi-center integrals. Multi-center integral calculations…
physics.comp-ph2018
One-Center Nonrelativistic Integrals of Second Order for the NMR Shielding Tensor
B. Abouzaid, M. Essaouini, H. Safouhi
This work presents the analytical development of one-center nonrelativistic integrals of second order for the NMR (nuclear magnetic resonance) shielding tensor. The main difficulty…