{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1362262944485563264.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1063/1.1835954"}},{"identifier":{"@type":"URI","@value":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.1835954/10872182/054108_1_online.pdf"}}],"dc:title":[{"@value":"Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:p>The fragment molecular orbital (FMO) method was combined with the multiconfiguration self-consistent-field (MCSCF) theory. One- and two-layer approaches were developed, the former involving all dimer MCSCF calculations and the latter limiting MCSCF calculations to a small part of the system. The accuracy of the two methods was tested using the six electrons in six orbitals complete active space type of MCSCF and singlet spin state for phenol+(H2O)n, n=16,32,64 (6-31G* and 6-311G* basis sets); α helices and β strands of phenylalanine-(alanine)n, n=4,8,16 (6-31G*). Both double-ζ and triple-ζ quality basis sets with polarization were found to have very similar accuracy. The error in the correlation energy was at most 0.000 88 a.u., the error in the gradient of the correlation energy was at most 6.×10−5 a.u./bohr and the error in the correlation correction to the dipole moment was at most 0.018 D. In addition, vertical singlet-triplet electron excitation energies were computed for phenol+(H2O)n, (n=16,32,64), 6-31G*, and the errors were found to be at most 0.02 eV. Approximately linear scaling was observed for the FMO-based MCSCF methods. As an example, an FMO-based MCSCF calculation with 1262 basis functions took 98 min on one 3.0 GHz Pentium4 node with 1 Gbyte RAM.</jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1382262944485563265","@type":"Researcher","foaf:name":[{"@value":"Dmitri G. Fedorov"}],"jpcoar:affiliationName":[{"@value":"National Institute of Advanced Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-6568, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1382262944485563264","@type":"Researcher","foaf:name":[{"@value":"Kazuo Kitaura"}],"jpcoar:affiliationName":[{"@value":"National Institute of Advanced Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-6568, Japan"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"00219606"},{"@type":"EISSN","@value":"10897690"}],"prism:publicationName":[{"@value":"The Journal of Chemical Physics"}],"dc:publisher":[{"@value":"AIP Publishing"}],"prism:publicationDate":"2005-01-19","prism:volume":"122","prism:number":"5","prism:startingPage":"054108"},"reviewed":"false","url":[{"@id":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.1835954/10872182/054108_1_online.pdf"}],"createdAt":"2005-01-19","modifiedAt":"2023-06-26","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360004230287492096","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ab initio quantum chemical calculation of electron density, electrostatic potential, and electric field of biomolecule based on fragment molecular orbital method"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004233910720000","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems"}]},{"@id":"https://cir.nii.ac.jp/crid/1360009142538522880","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"The ABINIT-MP Program"}]},{"@id":"https://cir.nii.ac.jp/crid/1360283691860988288","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems"}]},{"@id":"https://cir.nii.ac.jp/crid/1360302868751408640","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Size‐consistency and orbital‐invariance issues revealed by VQE‐UCCSD calculations with the FMO scheme"}]},{"@id":"https://cir.nii.ac.jp/crid/1360565169058662272","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ab Initio MO-MD Simulation Based on the Fragment MO Method. A Case of (−)-Epicatechin Gallate with STO-3G Basis Set"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567180116511872","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Assessment and acceleration of binding energy calculations for protein–ligand complexes by the fragment molecular orbital method"}]},{"@id":"https://cir.nii.ac.jp/crid/1360848658841346688","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method"}]},{"@id":"https://cir.nii.ac.jp/crid/1390001205109170944","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"<Review> A Mini-review on Chemoinformatics Approaches for Drug Discovery"}]},{"@id":"https://cir.nii.ac.jp/crid/1390001205177994112","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"ja","@value":"フラグメント分子軌道法に基づいた生体巨大分子の電子状態計算の現状と今後の展望"},{"@language":"en","@value":"Application of Fragment Molecular Orbital (FMO) Method to Nano-Bio Field"},{"@language":"ja-Kana","@value":"フラグメント ブンシ キドウホウ ニ モトズイタ セイタイ キョダイ ブンシ ノ デンシ ジョウタイ ケイサン ノ ゲンジョウ ト コンゴ ノ テンボウ"}]},{"@id":"https://cir.nii.ac.jp/crid/1390021218877909632","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Current Status and Future of the ABINIT-MP Program"},{"@language":"ja","@value":"ABINIT-MPプログラムの現状と今後"}]},{"@id":"https://cir.nii.ac.jp/crid/1390282680157055616","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"ja","@value":"赤色蛍光タンパク質 DsRed の色素部周辺における水分子ならびに隣接アミノ酸残基の構造の励起エネルギーへの影響評価"},{"@language":"en","@value":"Effects of Water Molecules and Configurations of Neighboring Amino Acid            Residues Surrounding DsRed Chromophore on Its Excitation Energy"}]},{"@id":"https://cir.nii.ac.jp/crid/1390870529360417024","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"ja","@value":"FMOプログラムABINIT-MPの整備状況2025"},{"@language":"en","@value":"Development status of ABINIT-MP in 2025"}]},{"@id":"https://cir.nii.ac.jp/crid/2051433317023772416","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Divide-and-conquer Hartree-Fock-Bogoliubov method and its application to conjugated diradical systems"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1063/1.1835954"},{"@type":"CROSSREF","@value":"10.1002/qua.25535_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.1063/1.4870261_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.1007/978-981-15-9235-5_4_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.1039/c4cp00316k_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.1246/cl.160699_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.2477/jccj.2024-0022_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.1002/jcc.27438_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.1002/jcc.24055_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.2477/jccj.6.173_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.2477/jccj.2015-0033_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.1063/1.4879795_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.2751/jcac.16.15_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.1246/bcsj.81.110_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"},{"@type":"CROSSREF","@value":"10.2477/jccj.2026-0001_references_DOI_SyvVavOqjpONB1PIC7WEj1pNPbL"}]}