Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Juan Felipe Huan Lew-Yee"'
Publikováno v:
Journal of Chemical Theory and Computation. 19:211-220
The relative stability of the singlet, triplet, and quintet spin states of iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet, multiconfigurati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0649f0d7f8e852e2a3ef4d636ee7d216
https://doi.org/10.1021/acs.jctc.2c01093
https://doi.org/10.1021/acs.jctc.2c01093
Publikováno v:
The Journal of chemical physics. 157(10)
Piris Natural Orbital Functionals (PNOFs) have been recognized as a low-scaling alternative to study strong correlated systems. In this work, we address the performance of the fifth functional (PNOF5) and the seventh functional (PNOF7) to deal with a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58c8acedcf244575b55ff59bd2cc627b
https://pubmed.ncbi.nlm.nih.gov/36109213
https://pubmed.ncbi.nlm.nih.gov/36109213
This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between static and dynamic electronic correlation leading to accurate total ene
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3ee77d301ed3c3cc7b1327118283c86
Publikováno v:
Journal of chemical theory and computation. 16(3)
Computation of molecular orbital electron repulsion integrals (MO-ERIs) as a transformation from atomic orbital ERIs (AO-ERIs) is the bottleneck of second-order electron propagator calculations when a single orbital is studied. In this contribution,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45e07a625938ca44b452142a5b9e5b2c
https://pubmed.ncbi.nlm.nih.gov/31967819
https://pubmed.ncbi.nlm.nih.gov/31967819
In this work, the required algebra to employ the resolution of the identity approximation within Piris Natural Orbital Functional (PNOF) is developed, leading to an implementation named DoNOF-RI. The arithmetic scaling is reduced from fifth-order to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e28ce04ef86efb3d4c26f50086299401