Zobrazeno 1 - 10
of 252
pro vyhledávání: '"Zero differential overlap"'
Autor:
O. N. Koroleva, P. V. Breslavskiy, Alexander Vladimirovich Mazhukin, Vladimir Ivanovich Mazhukin
Publikováno v:
Mathematical Models and Computer Simulations. 9:383-389
We have obtained continuous analytical expressions approximating the Fermi-Dirac (F-D) integrals of orders j = −1/2, 1/2, 1, 3/2, 2, 5/2, 3, and 7/2 in a convenient form for calculation with reasonable accuracy (1–4)% in a wide degeneration range
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c07af505a4f6aac5b3320f8c0a9c2f2
https://doi.org/10.1134/s2070048217030073
https://doi.org/10.1134/s2070048217030073
Autor:
Sılay Aytaç Yükçü, Niyazi Yükçü
Publikováno v:
AIP Conference Proceedings.
32nd International Physics Congress of Turkish-Physical-Society (TPS) -- SEP 06-09, 2016 -- Bodrum, TURKEY WOS: 000435205100025 Overlap integrals which encountered in molecular stnicture calculations are the most basic of molecular integrals. Also, o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a07b2d5c633c46dfbfc73a6cbf1eeefe
https://doi.org/10.1063/1.4976369
https://doi.org/10.1063/1.4976369
Publikováno v:
Molecular Physics. 111:2536-2543
A novel method to numerically calculate three-electron integrals of explicitly correlated approaches has been developed and implemented. Coulomb operators of inter-electronic interactions are re-expressed as an integral identity, which is discretised
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e748ed39a76e53df2c34c23b192d1cc
https://doi.org/10.1080/00268976.2013.793847
https://doi.org/10.1080/00268976.2013.793847
Autor:
Jamal Berakdar, Yaroslav Pavlyukh
Publikováno v:
Computer Physics Communications. 184:387-395
A fast algorithm for the calculation of the electron repulsion integrals in an atomic basis is a prerequisite of any ab initio quantum chemistry method. Unlike the case of a self-consistent field (SCF) approach, correlated methods often require a ful
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9cbe75e5c10ffbd1393ba1d5f589609
https://doi.org/10.1016/j.cpc.2012.09.027
https://doi.org/10.1016/j.cpc.2012.09.027
Autor:
V.P. Gupta
Starting from the Hartree–Fock theory developed in Chapter 3 , relationship has been developed between the approximate quantum chemical methods based on zero-differential overlap approximation and the ab initio methods. While the focus in this chap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24b4e18a01015525edcc88f4dbac5271
https://doi.org/10.1016/b978-0-12-803478-1.00004-2
https://doi.org/10.1016/b978-0-12-803478-1.00004-2
Publikováno v:
Philosophical Magazine. 92:2375-2381
Analytical relations are derived for two-center overlap integrals over the basis set of 2(2s + 1)-component Slater-type spinor orbitals, which can be used for the solution of generalized Dirac equation, introduced by one of the authors, in the linear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0a462a76573f5ae135d6032a3078693
https://doi.org/10.1080/14786435.2012.670284
https://doi.org/10.1080/14786435.2012.670284
Autor:
Philip E. Hoggan
Publikováno v:
International Journal of Quantum Chemistry. 110:98-103
This article advocates the use of atomic orbitals which have direct physical interpretation, i.e., hydrogen-like orbitals. They are exponential-type orbitals (ETOs). Convenient nodeless linear combinations are used, namely Slater-type orbitals (STOs)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e8c50aca707c5468cb3ed6e1e367bbf
https://doi.org/10.1002/qua.22213
https://doi.org/10.1002/qua.22213
Autor:
Hassan Safouhi
Publikováno v:
Numerical Algorithms. 54:141-167
In this work, we present an extremely efficient approach for a fast numerical evaluation of highly oscillatory spherical Bessel integrals occurring in the analytic expressions of the so-called molecular multi-center integrals over exponential type fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ae9b98e5b3d5917eebc5bb22d8bcab4
https://doi.org/10.1007/s11075-009-9326-8
https://doi.org/10.1007/s11075-009-9326-8
Autor:
John D. Head, Susil J. Silva
Publikováno v:
International Journal of Quantum Chemistry. 36:231-244
A numerical comparison of the two-electron integrals computed in nonorthogonal STO-3G, semiorthogonal, and orthogonal basis sets is presented. The symmetric orthogonal basis two-electron integrals mimic the zero differential overlap approximation but
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::648185d301b011420f39fd8fea737958
https://doi.org/10.1002/qua.560360827
https://doi.org/10.1002/qua.560360827
Autor:
Herbert E. Popkie, Joyce J. Kaufman
Publikováno v:
International Journal of Quantum Chemistry. 9:279-288
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d085231efda46689c390d8aecfd34831
https://doi.org/10.1002/qua.560090727
https://doi.org/10.1002/qua.560090727