Zobrazeno 1 - 10
of 54
pro vyhledávání: '"A. T. B. Gilbert"'
Publikováno v:
The Journal of Physical Chemistry A. 127:842-850
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a285e2c6071a0559d121e7ae22900d91
https://doi.org/10.1021/acs.jpca.2c08408
https://doi.org/10.1021/acs.jpca.2c08408
Autor:
Giuseppe M. J. Barca, Andrew T. B. Gilbert, Nathaniel J. Bloomfield, Peter Gill, Simon C. McKenzie
Publikováno v:
Journal of chemical theory and computation. 16(3)
We present a quadrature-based algorithm for computing the opposite-spin component of the MP2 correlation energy which scales quadratically with basis set size and is well-suited to large-scale parallelization. The key ideas, which are rooted in the e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b0ffb9718020d94cfad807992c44a33
https://pubmed.ncbi.nlm.nih.gov/31972086
https://pubmed.ncbi.nlm.nih.gov/31972086
Autor:
Evgeny Epifanovsky, Giuseppe M. J. Barca, Simon C. McKenzie, Andrew T. B. Gilbert, Peter Gill
Publikováno v:
The Journal of Physical Chemistry A. 122:3066-3075
Effective core potential (ECP) integrals are among the most difficult one-electron integrals to calculate due to the projection operators. The radial part of these operators may include r0, r–1, and r–2 terms. For the r0 terms, we exploit a simpl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d6e90e088643fe45bebfeaa9927c309
https://doi.org/10.1021/acs.jpca.7b12679
https://doi.org/10.1021/acs.jpca.7b12679
SMFA is a general program package for performing quantum chemistry calculations on large molecules, using an energy-based fragmentation approach. The program can calculate electronic energies, energy gradients and second derivatives; perform geometry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40a36582e0e25b7cbabea8f4dc65c80f
https://irep.ntu.ac.uk/id/eprint/35962/1/13512_Addicoat.pdf
https://irep.ntu.ac.uk/id/eprint/35962/1/13512_Addicoat.pdf
Publikováno v:
Journal of chemical theory and computation. 14(3)
We present a single-determinant approach to three challenging topics in the chemistry of excited states: double excitations, charge-transfer states, and conical intersections. The results are obtained by using the Initial Maximum Overlap Method (IMOM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b077b07b74ed1fb4bdcfe80fa76661b0
https://pubmed.ncbi.nlm.nih.gov/29444408
https://pubmed.ncbi.nlm.nih.gov/29444408
Publikováno v:
Journal of chemical theory and computation. 14(1)
How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and final states are each modeled by a single-determinant wave function. We show that calculate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0883c0c06287c12b193a82ba53c5dfb
https://pubmed.ncbi.nlm.nih.gov/29272122
https://pubmed.ncbi.nlm.nih.gov/29272122
Publikováno v:
Journal of Chemical Theory and Computation. 11:3679-3683
Electron densities at nuclei are difficult to calculate accurately with all-Gaussian basis sets because they lack an electron-nuclear cusp. The newly developed mixed ramp-Gaussian basis sets, such as R-31G, possess electron-nuclear cusps due to the p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92e496d7071b36166a79de15b70f28b8
https://doi.org/10.1021/acs.jctc.5b00528
https://doi.org/10.1021/acs.jctc.5b00528
Publikováno v:
Journal of Chemical Theory and Computation. 10:4369-4376
We discuss molecular orbital basis sets that contain both Gaussian and polynomial (ramp) functions. We show that, by modeling ramp-Gaussian products as sums of ramps, all of the required one- and two-electron integrals can be computed quickly and acc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a16de01c51906b8b064fbfe45106b84
https://doi.org/10.1021/ct500615m
https://doi.org/10.1021/ct500615m
Publikováno v:
Journal of Chemical Theory and Computation. 10:3777-3783
We have examined the performance of a variety of density functional theory procedures for the calculation of complexation energies and proton-exchange barriers, with a focus on the Minnesota-class of functionals that are generally highly robust and g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81aec41e6ae69b034b6ea8141b3a0dcf
https://doi.org/10.1021/ct500506t
https://doi.org/10.1021/ct500506t