%0 Journal Article %1 QUA:QUA24363 %A Koch, Wolfhard H. G. %D 2013 %I Wiley Subscription Services, Inc., A Wiley Company %J International Journal of Quantum Chemistry %K approximation chemistry fock hartree integral mechanics physics quantum theory unread %N 10 %P 1573--1583 %R 10.1002/qua.24363 %T Explicit and implicit multi-center integrations %U http://dx.doi.org/10.1002/qua.24363 %V 113 %X We present truncated expansions of multicenter one-electron nuclear attraction and two-electron repulsion integrals over localized basis functions in terms of one- and two-center integrals of “Coulomb,” “exchange,” and “hybrid” type. Two variants are discussed: the “Explicit Multi-center Integrations” and the “Implicit Multi-Center Integrations” (abbreviated as “EMCI” and “IMCI”, respectively). While EMCI also deals with individual integrals, the IMCI option is the more appealing one: it enables us to evaluate the entire matrix elements of “Restricted Hartree–Fock”-type in a very effective and chemically meaningful way. Due to the diatomic nature of our expansions, integrations over “Slater-Type Orbitals” become well-feasible, too. © 2012 Wiley Periodicals, Inc.

@article{QUA:QUA24363, abstract = {We present truncated expansions of multicenter one-electron nuclear attraction and two-electron repulsion integrals over localized basis functions in terms of one- and two-center integrals of “Coulomb,” “exchange,” and “hybrid” type. Two variants are discussed: the “Explicit Multi-center Integrations” and the “Implicit Multi-Center Integrations” (abbreviated as “EMCI” and “IMCI”, respectively). While EMCI also deals with individual integrals, the IMCI option is the more appealing one: it enables us to evaluate the entire matrix elements of “Restricted Hartree–Fock”-type in a very effective and chemically meaningful way. Due to the diatomic nature of our expansions, integrations over “Slater-Type Orbitals” become well-feasible, too. © 2012 Wiley Periodicals, Inc.}, added-at = {2013-04-10T03:07:08.000+0200}, author = {Koch, Wolfhard H. G.}, biburl = {https://www.bibsonomy.org/bibtex/25c1dd71d6351e9ce00d19d44c29be19f/drmatusek}, doi = {10.1002/qua.24363}, interhash = {590facfac3ee2c8173eb9157776cb7ae}, intrahash = {5c1dd71d6351e9ce00d19d44c29be19f}, issn = {1097-461X}, journal = {International Journal of Quantum Chemistry}, keywords = {approximation chemistry fock hartree integral mechanics physics quantum theory unread}, month = may, number = 10, pages = {1573--1583}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, timestamp = {2013-04-10T03:07:35.000+0200}, title = {Explicit and implicit multi-center integrations}, url = {http://dx.doi.org/10.1002/qua.24363}, volume = 113, year = 2013 }