Zobrazeno 1 - 10
of 50
pro vyhledávání: '"Krzysztof Strasburger"'
Publikováno v:
The journal of physical chemistry letters. 13(34)
A universal power law governing the accuracy of wave function-based electronic structure calculations is derived from first principles. The resulting expression
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ed6594f1a8598d92ac0e04268cfda7f
https://pubmed.ncbi.nlm.nih.gov/35994623
https://pubmed.ncbi.nlm.nih.gov/35994623
Publikováno v:
Journal of Chemical Theory and Computation. 17:3403-3413
The leading L-3 dependence of the errors in the energies computed with nuclei-centered basis sets comprising functions with angular momenta not exceeding L is rigorously proven for the 1Σ states of linear molecules and molecular ions with arbitrary
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08e0fbdfe57fce68e2709865072df1e4
https://doi.org/10.1021/acs.jctc.1c00202
https://doi.org/10.1021/acs.jctc.1c00202
Publikováno v:
Molecular Physics. 120
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe0028b8b5d15e84441bbd3693ff63bc
https://doi.org/10.1080/00268976.2022.2048107
https://doi.org/10.1080/00268976.2022.2048107
Publikováno v:
The Journal of chemical physics. 156(3)
High-accuracy electronic structure calculations on the members of the helium isoelectronic series and the H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6b92c91c48d7f5e238e9c09c0b644bf
https://pubmed.ncbi.nlm.nih.gov/35065571
https://pubmed.ncbi.nlm.nih.gov/35065571
Publikováno v:
Journal of chemical theory and computation. 17(11)
Previously unknown properties of the natural orbitals (NOs) pertaining to singlet states (with natural parity, if present) of electronic systems with even numbers of electrons are revealed upon the demonstration that, at the limit of n → ∞, the N
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e66f1fc60cc634004e8318c5f19b5699
https://pubmed.ncbi.nlm.nih.gov/34672624
https://pubmed.ncbi.nlm.nih.gov/34672624
Autor:
Krzysztof Strasburger
Publikováno v:
Physical Review A. 102
The energies of the lowest $^2P_u$, $^4P_g$ and $2D_g$ states of the boron atom are calculated with $\mu$hartree accuracy, in the basis of symmetrized, explicitly correlated Gaussian lobe functions. Finite nuclear mass and scalar relativistic correct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6455595d6f905e38b90b599db63f25d
https://doi.org/10.1103/physreva.102.052806
https://doi.org/10.1103/physreva.102.052806
Autor:
Krzysztof Strasburger
Publikováno v:
Physical Review A. 99
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b635893a651fa1be20f32fbdd62644a
https://doi.org/10.1103/physreva.99.069901
https://doi.org/10.1103/physreva.99.069901
Autor:
Krzysztof Strasburger
Publikováno v:
Physical Review A. 99
Variational, nonrelativistic energies have been calculated for the ground state (${}^{3}{P}_{g}$) and the lowest quintuplet state (${}^{5}{S}_{u}$) of the carbon atom, with wave functions expressed in the basis of symmetry-projected, explicitly corre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbb20d35c5f84902f128fa975fc19a6c
https://doi.org/10.1103/physreva.99.052512
https://doi.org/10.1103/physreva.99.052512
Publikováno v:
© Journal of Chemical Physics, 2012, vol. 136, núm. 19, p. 194112
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Recercat. Dipósit de la Recerca de Catalunya
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Recercat. Dipósit de la Recerca de Catalunya
Calculations of sub-μhartree accuracy employing explicitly correlated Gaussian lobe functions produce comprehensive data on the energy E(ω), its components, and the one-electron properties of the two lowest-energy states of the three-electron harmo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4592356a7161a8d1ab864bb1f597657c
https://hdl.handle.net/2072/319867
https://hdl.handle.net/2072/319867
Publikováno v:
The Journal of chemical physics. 148(14)
Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components),
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b8fd4350ffb762c0489edc7bcda80ce
https://pubmed.ncbi.nlm.nih.gov/29655337
https://pubmed.ncbi.nlm.nih.gov/29655337