Alternative Approach to Calculate Two-Center Overlap Matrix through Deformed Exponential Function
Author:
Affiliation:
1. Instituto de Química, Universidade de Brasília, 70919-970 Brasília (DF), Brazil
2. Universidade Estadual de Santa Cruz, Rodovia Ilhéus/Itabuna, km 16, 45650-000 Ilhéus(BA), Brazil
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp401631a
Reference40 articles.
1. Evaluation of two-center overlap integrals using slater type orbitals in terms of bessel type orbitals
2. Calculation of the one-electron two-center integrals over Slater-type orbitals by means of the ellipsoidal coordinates method
3. Computation of molecular integrals over Slater-type orbitals. Part VI. Calculation of overlap integrals with the same screening parameters using Gegenbauer coefficients
4. Efficient evaluation of infinite-series representations for overlap, two-center nuclear attraction, and Coulomb integrals using nonlinear convergence accelerators
5. Numerical treatment of two-center overlap integrals
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