Efficient evaluation of Coulomb integrals using Poisson's equation for atom pairs in molecules

Autor: Philip, Hoggan

Publikováno v: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, 2006, 106, pp.2881-2888
International Journal of Quantum Chemistry, Wiley, 2006, 106, pp.2881-2888

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::cc87f2106769a9bff79f9d5751b7bbe0
https://hal.science/hal-00095406

Fast and accurate evaluation of three-center, two-electron Coulomb, hybrid, and three-center nuclear attraction integrals over Slater-type orbitals using the S≅D transformation

Autor: Philip, Hoggan

Publikováno v: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 2004, 99, pp.221-235
International Journal of Quantum Chemistry, 2004, 99, pp.221-235

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::a83e9ffa309853631326435918f0f776
https://hal.archives-ouvertes.fr/hal-00095389

Note on hydrogenic atomic orbitals to evaluate sensitive properties of molecules: An example of NMR chemical shifts

Autor: Philip, Hoggan

Publikováno v: Journal of Theoretical and Computational Chemistry
Journal of Theoretical and Computational Chemistry, World Scientific Publishing, 2004, 3, pp.163-168
Journal of Theoretical and Computational Chemistry, 2004, 3, pp.163-168

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::a7d70d879c54c8a6a134fa41e36f6c52
https://hal.archives-ouvertes.fr/hal-00095386

Solution of Poisson's equation:application to molecular Coulomb integrals

Autor: Philip, Hoggan

Publikováno v: Molecular Physics
Molecular Physics, 2006, 104, pp.1385-1389
Molecular Physics, Taylor & Francis, 2006, 104, pp.1385-1389

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::d1c109dfe255749deff24cac956dab86
https://hal.science/hal-00095356

New methods for accelerating the convergence of molecular electronic integrals over exponential type orbitals

Autor: Philip, Hoggan

Publikováno v: Molecular Physics
Molecular Physics, Taylor & Francis, 2003, 101, pp.19-31
Molecular Physics, 2003, 101, pp.19-31

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::501533371602e934eecfb61926f11a6b
https://hal.archives-ouvertes.fr/hal-00095398