Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Masaaki Saitow"'
Autor:
Shin-ichiro Kawano, Masato Nakaya, Masaaki Saitow, Atsuki Ishiguro, Takeshi Yanai, Jun Onoe, Kentaro Tanaka
Publikováno v:
Journal of the American Chemical Society. 144:6749-6758
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b8fa017caf8a804ae27c61a466a4534a
https://doi.org/10.1021/jacs.1c13610
https://doi.org/10.1021/jacs.1c13610
Second-order N-electron valence state perturbation theory (NEVPT2) is an exactly size- consistent and intruder-state-free multi-reference theory. To accelerate the NEVPT2 computation, Guo and Neese combined it with the local pair-natural orbital (PNO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b3ac517be009ad7df4c0c01bb0cea34
https://doi.org/10.26434/chemrxiv-2023-5vf9x
https://doi.org/10.26434/chemrxiv-2023-5vf9x
Autor:
Daisuke Yokogawa, Keisuke Hori, Takeshi Yanai, Ryosuke Shimizu, Ayaka Yoshikawa, Masaaki Saitow
Publikováno v:
The Journal of Physical Chemistry A. 125:8324-8336
The polarizable continuum model (PCM) has been one of the most widely used approaches to take into account the solvation effect in quantum chemical calculations. In this paper, we performed a series of benchmark calculations to assess the accuracy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8bb7b892d8ef5404d213ba2470100caa
https://doi.org/10.1021/acs.jpca.1c05944
https://doi.org/10.1021/acs.jpca.1c05944
Publikováno v:
The Journal of chemical physics. 157(8)
The multireference second-order perturbation theory (CASPT2) is known to deliver a quantitative description of various complex electronic states. Despite its near-size-consistent nature, the applicability of the CASPT2 method to large, real-life syst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b93d387b69a23a37385a221b25f0a2f
https://pubmed.ncbi.nlm.nih.gov/36050040
https://pubmed.ncbi.nlm.nih.gov/36050040
Autor:
Shin-Ichiro, Kawano, Masato, Nakaya, Masaaki, Saitow, Atsuki, Ishiguro, Takeshi, Yanai, Jun, Onoe, Kentaro, Tanaka
Publikováno v:
Journal of the American Chemical Society. 144(15)
A periodic monolayer array of discrete C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7ac71c22b4c6b9109dd9696e358e7e84
https://pubmed.ncbi.nlm.nih.gov/35315659
https://pubmed.ncbi.nlm.nih.gov/35315659
Publikováno v:
Bulletin of the Chemical Society of Japan. 92:170-174
Single-walled carbon nanotubes (SWCNTs) possess novel conducting properties and high potential as a building block for molecular electronic devices. In this paper, we report accurate ionization pot...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd138b8c9eab77471bb27d5d6c6bd757
https://doi.org/10.1246/bcsj.20180254
https://doi.org/10.1246/bcsj.20180254
Autor:
Yang, Guo, Christoph, Riplinger, Dimitrios G, Liakos, Ute, Becker, Masaaki, Saitow, Frank, Neese
Publikováno v:
The Journal of chemical physics. 152(2)
The coupled cluster method with single-, double-, and perturbative triple excitations [CCSD(T)] is considered to be one of the most reliable quantum chemistry theories. However, the steep scaling of CCSD(T) has limited its application to small or med
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::18fae498071c153dccd26c772d7e5727
https://pubmed.ncbi.nlm.nih.gov/31941297
https://pubmed.ncbi.nlm.nih.gov/31941297
Autor:
Daniel G. A. Smith, Harley R. McAlexander, Konrad Patkowski, A. Eugene DePrince, Ashutosh Kumar, Prakash Verma, Andrew M. James, Edward G. Hohenstein, Alexander Yu. Sokolov, Francesco A. Evangelista, Andrew C. Simmonett, Lori A. Burns, Jérôme F. Gonthier, T. Daniel Crawford, Justin M. Turney, Rollin A. King, C. David Sherrill, Xiao Wang, Robert M. Parrish, Roberto Di Remigio, Ryan M. Richard, Masaaki Saitow, Uğur Bozkaya, Edward F. Valeev, Henry F. Schaefer, Benjamin P. Pritchard
Publikováno v:
J Chem Theory Comput
Journal of chemical theory and computation, vol 13, iss 7
Journal of chemical theory and computation, vol 13, iss 7
Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, suc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::119a34bf405bab36f56724bb32052325
https://doi.org/10.1021/acs.jctc.7b00174
https://doi.org/10.1021/acs.jctc.7b00174
Autor:
Takeshi Yanai, Jakub Chalupský, Per-Åke Malmqvist, Roland Lindh, Masaaki Saitow, Yuki Kurashige
Publikováno v:
Molecular Physics. 115:2077-2085
The Complete Active Space Second-Order Perturbation Theory (CASPT2) is well-established as a high-accuracy electronic structure method. It was originally implemented in the early 1990s to an efficient computer code in the molcas program suite, and th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87f0c0a3a1820b8ca956439ea7159c77
https://doi.org/10.1080/00268976.2016.1271152
https://doi.org/10.1080/00268976.2016.1271152
Publikováno v:
Physical chemistry chemical physics : PCCP. 21(9)
In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). We tested the performance of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eee6f5ff84aae2a3e8715cb363c60974
https://pubmed.ncbi.nlm.nih.gov/30762044
https://pubmed.ncbi.nlm.nih.gov/30762044