Zobrazeno 1 - 10
of 112
pro vyhledávání: '"Isaiah Shavitt"'
Autor:
Isaiah Shavitt, Rodney J. Bartlett
Written by two leading experts in the field, this book explores the'many-body'methods that have become the dominant approach in determining molecular structure, properties and interactions. With a tight focus on the highly popular Many-Body Perturbat
Publikováno v:
WIREs Computational Molecular Science. 1:191-199
The COLUMBUS Program System allows high-level quantum chemical calculations based on the multiconfiguration self-consistent field, multireference configuration interaction with singles and doubles, and the multireference averaged quadratic coupled cl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::541ece3bec8d326ff5810bc891fc1caf
https://doi.org/10.1002/wcms.25
https://doi.org/10.1002/wcms.25
Autor:
Isaiah Shavitt
Publikováno v:
International Journal of Quantum Chemistry. 111:3263-3266
The introduction, impact, and development of the direct configuration interaction (CI) approach are reviewed. The removal of the limitation on the size of CI calculation by eliminating the need to store the Hamiltonian matrix and the streamlining of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::88ec1a0040eea8e3e1d2b5b5cf12f42d
https://doi.org/10.1002/qua.22949
https://doi.org/10.1002/qua.22949
Autor:
Isaiah Shavitt
Publikováno v:
The Journal of Physical Chemistry A. 113:12339-12342
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74816d0d447b144d20e5f9cb13517d72
https://doi.org/10.1021/jp9085393
https://doi.org/10.1021/jp9085393
Autor:
Janet E. Del Bene, Isaiah Shavitt
Publikováno v:
International Journal of Quantum Chemistry. 36:445-452
The correlation energy contributions to the hydrogen bond energies of complexes (A2H2n+1)+, A2H2n, and (A2H2n–1)− for AHn = OH2, FH, ClH have been evaluated using Moller–Plesset perturbation theory at second (MP2), third (MP3), and fourth (MP4)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0fad29a7eda7e5710bef306b008cef01
https://doi.org/10.1002/qua.560360846
https://doi.org/10.1002/qua.560360846
Publikováno v:
International Journal of Quantum Chemistry. 20:91-100
Improved procedures were used in a new computer implementation of the graphical unitary group approach, designed specifically for efficient multireference configuration interaction calculations for molecules. These procedures include improvements in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f67fa26d0710d3e13cbad490159ace94
https://doi.org/10.1002/qua.560200810
https://doi.org/10.1002/qua.560200810
Autor:
Isaiah Shavitt
Publikováno v:
International Journal of Quantum Chemistry. 12:131-148
The simplified unitary group formalism for electronic states introduced by Paldus was recast in a form based on a relatively small table of ''distinct rows'' of the array (or tableau) representatives of the appropriate canonical basis functions. This
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::686ef1bdc46a24ed42cc79828acb955c
https://doi.org/10.1002/qua.560120819
https://doi.org/10.1002/qua.560120819
Publikováno v:
International Journal of Quantum Chemistry. 10:33-46
The characteristics of CI expansions based on different types of orbitals (all obtained from the same basis set) are compared in a series of calculations on the water molecule. The orbitals compared include canonical SCF molecular orbitals, natural o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a78ac1f63072c0713b7784e83d87a520
https://doi.org/10.1002/qua.560100804
https://doi.org/10.1002/qua.560100804
Autor:
Isaiah Shavitt
Publikováno v:
International Journal of Quantum Chemistry. 14:5-32
Computationally effective formulations are presented for the evaluation of matrix elements of unitary group generators and products of generators between Gelfand states. These matrix elements are the coefficients of the orbital integrals in the expre
Externí odkaz:
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https://doi.org/10.1002/qua.560140803
https://doi.org/10.1002/qua.560140803
Autor:
Rodney J. Bartlett, Isaiah Shavitt
Publikováno v:
International Journal of Quantum Chemistry. 12:165-173
The ''size-consistency'' or ''unlinked-diagram'' problem in a configuration interaction calculation employing all double excitations (DCI) from a Hartree-Fock determinant is investigated numerically. By using many-body perturbation theory and the ''l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3172e5f30b60195b8cb0303a410cf314
https://doi.org/10.1002/qua.560120821
https://doi.org/10.1002/qua.560120821