{"@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/1361137046411359232.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1002/wcms.82"}},{"identifier":{"@type":"URI","@value":"https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.82"}},{"identifier":{"@type":"URI","@value":"https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82"}}],"dc:title":[{"@value":"Molpro: a general‐purpose quantum chemistry program package"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:title>Abstract</jats:title><jats:p>Molpro (available at <jats:ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"http://www.molpro.net\">http://www.molpro.net</jats:ext-link>) is a general‐purpose quantum chemical program. The original focus was on high‐accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled‐cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. © 2011 John Wiley & Sons, Ltd.</jats:p><jats:p>This article is categorized under:\n<jats:list list-type=\"explicit-label\">\n<jats:list-item><jats:p>Software > Quantum Chemistry</jats:p></jats:list-item>\n</jats:list></jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380016867869543424","@type":"Researcher","foaf:name":[{"@value":"Hans‐Joachim Werner"}]},{"@id":"https://cir.nii.ac.jp/crid/1381137046411359233","@type":"Researcher","foaf:name":[{"@value":"Peter J. Knowles"}]},{"@id":"https://cir.nii.ac.jp/crid/1381137046411359105","@type":"Researcher","foaf:name":[{"@value":"Gerald Knizia"}]},{"@id":"https://cir.nii.ac.jp/crid/1381137046411359232","@type":"Researcher","foaf:name":[{"@value":"Frederick R. Manby"}]},{"@id":"https://cir.nii.ac.jp/crid/1381137046411359106","@type":"Researcher","foaf:name":[{"@value":"Martin Schütz"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"17590876"},{"@type":"EISSN","@value":"17590884"}],"prism:publicationName":[{"@value":"WIREs Computational Molecular Science"}],"dc:publisher":[{"@value":"Wiley"}],"prism:publicationDate":"2011-07-21","prism:volume":"2","prism:number":"2","prism:startingPage":"242","prism:endingPage":"253"},"reviewed":"false","dc:rights":["http://onlinelibrary.wiley.com/termsAndConditions#vor"],"url":[{"@id":"https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.82"},{"@id":"https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82"}],"createdAt":"2011-07-21","modifiedAt":"2023-09-25","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050012570392056704","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Second-Order Perturbation Theory with Spin-Symmetry-Projected Hartree-Fock"}]},{"@id":"https://cir.nii.ac.jp/crid/1050015487549348608","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations"}]},{"@id":"https://cir.nii.ac.jp/crid/1050306506453006976","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Fundamental peak disappears upon binding of a noble gas : a case of the vibrational spectrum of PtCO in an argon matrix"}]},{"@id":"https://cir.nii.ac.jp/crid/1050869456405928576","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects"},{"@value":"All‐electron relativistic computations on the low‐lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin–orbit coupling effects"}]},{"@id":"https://cir.nii.ac.jp/crid/1050869456407621248","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"A DFT and multi-configurational perturbation theory study on O-2 binding to a model heme compound via the spin-change barrier"},{"@value":"A DFT and multi-configurational perturbation theory study on O<sub>2</sub> binding to a model heme compound via the spin-change barrier"}]},{"@id":"https://cir.nii.ac.jp/crid/1360002216607877120","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry"}]},{"@id":"https://cir.nii.ac.jp/crid/1360002217101493760","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer"}]},{"@id":"https://cir.nii.ac.jp/crid/1360003449886908928","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Dissociations of C<sub>5</sub>F<sub>8</sub>and C<sub>5</sub>HF<sub>7</sub>in Etching Plasma"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004229996672128","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Activation of Molecular Hydrogen by Arylcarbenes"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004233128757120","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Computational Evidence of Inversion of<sup>1</sup>L<sub>a</sub>and<sup>1</sup>L<sub>b</sub>-Derived Excited States in Naphthalene Excimer Formation from<i>ab Initio</i>Multireference Theory with Large Active Space: DMRG-CASPT2 Study"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004233910050816","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"<i>Ab initio</i> density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004233913426176","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Semiclassical quantization of nonadiabatic systems with hopping periodic orbits"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004233925502976","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"An efficient approximate algorithm for nonadiabatic molecular dynamics"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004235046995328","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Magnetic Excitations and Electronic Interactions in<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" display=\"inline\"><mml:mrow><mml:msub><mml:mrow><mml:mi>Sr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>CuTeO</mml:mi></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: A Spin-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" display=\"inline\"><mml:mrow><mml:mn>1</mml:mn><mml:mo>/</mml:mo><mml:mn>2</mml:mn></mml:mrow></mml:math>Square Lattice Heisenberg Antiferromagnet"}]},{"@id":"https://cir.nii.ac.jp/crid/1360013168739921024","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Binding energies and sticking coefficients of H<sub>2</sub> on crystalline and amorphous CO ice"}]},{"@id":"https://cir.nii.ac.jp/crid/1360013168858004992","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Improved Description and Efficient Implementation of Spin-Projected Perturbation Theory for Practical Applications"}]},{"@id":"https://cir.nii.ac.jp/crid/1360016861571165312","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes"}]},{"@id":"https://cir.nii.ac.jp/crid/1360017280667450752","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Local\n                    <i>N</i>\n                    -electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals"}]},{"@id":"https://cir.nii.ac.jp/crid/1360017282463140608","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals"}]},{"@id":"https://cir.nii.ac.jp/crid/1360021389827816704","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"The reactivity of pyridine in cold interstellar environments: The reaction of pyridine with the CN radical"}]},{"@id":"https://cir.nii.ac.jp/crid/1360284924866716672","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Calculated photoionization cross sections using Quantemol-N"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285707030331264","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Time-resolved photoelectron signals from bifurcating electron wavepackets propagated across conical intersection in path-branching dynamics"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285707030352896","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ultrafast nonradiative transition pathways in photo-excited pyrazine: Ab initio analysis of time-resolved vacuum ultraviolet photoelectron spectrum"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285708105557504","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285708107567488","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C–H Coupling Reaction"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285708108840832","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Restricted-Open-Shell G4(MP2)-Type Procedures"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285709966442112","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>polymorphs"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285712886550016","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paternò–Büchi Reaction"}]},{"@id":"https://cir.nii.ac.jp/crid/1360286992971248384","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"A New Lipid Force Field (FUJI)"}]},{"@id":"https://cir.nii.ac.jp/crid/1360294643737713280","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"A fast and robust trajectory surface hopping method: Application to the intermolecular photodissociation of a carbon dioxide dimer cation (CO2)2+"}]},{"@id":"https://cir.nii.ac.jp/crid/1360302474811110272","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime"}]},{"@id":"https://cir.nii.ac.jp/crid/1360302864780418176","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Excited state calculations using variational quantum eigensolver with spin-restricted ansätze and automatically-adjusted constraints"}]},{"@id":"https://cir.nii.ac.jp/crid/1360302866836997760","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Locality error free effective core potentials for 3<i>d</i> transition metal elements developed for the diffusion Monte Carlo method"}]},{"@id":"https://cir.nii.ac.jp/crid/1360565167053778688","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function"}]},{"@id":"https://cir.nii.ac.jp/crid/1360565169059159168","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ab Initio Study of Internal Conversion through S1/S2 and S2/S3 Conical Intersections of 6-Acetyl-2-(<i>N</i>,<i>N</i>-dimethylamino)naphthalene"}]},{"@id":"https://cir.nii.ac.jp/crid/1360565169599293056","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"How to computationally calculate thermochemical properties objectively, accurately, and as economically as possible"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567180029765632","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Pulse‐Train Photoelectron Spectroscopy of Electronic and Nuclear Dynamics in Molecules"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567180116927488","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"RAQET: Large‐scale two‐component relativistic quantum chemistry program package"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567180117030400","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ab initio surface hopping excited‐state molecular dynamics approach on the basis of spin–orbit coupled states: An application to the A‐band photodissociation of CH<sub>3</sub>I"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567180240950272","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567183189268608","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Vibrational Shifts of HXeCl in Matrix Environments"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567183189769344","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Experimental and Theoretical Study on the Thermal Decomposition of C<sub>3</sub>H<sub>6</sub> (Propene)"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567184001857792","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Influence of the choice of projection manifolds in the CASPT2 implementation"}]},{"@id":"https://cir.nii.ac.jp/crid/1360572092505367680","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Hydride Affinities for Main-Group Hydride Reductants: Assessment of Density Functionals and Trends in Reactivities"}]},{"@id":"https://cir.nii.ac.jp/crid/1360572092710612736","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Contrasting Photolytic and Thermal Decomposition of Phenyl Azidoformate: The Curtius Rearrangement Versus Intramolecular C–H Amination"}]},{"@id":"https://cir.nii.ac.jp/crid/1360576118714425600","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Identification of an ultrafast internal conversion pathway of pyrazine by time-resolved vacuum ultraviolet photoelectron spectrum simulations"}]},{"@id":"https://cir.nii.ac.jp/crid/1360583948640618752","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Spin-Orbit-Lattice Entangled State in \n<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" display=\"inline\"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=\"normal\">A</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>MgReO</mml:mi></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>\n (\n<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" display=\"inline\"><mml:mrow><mml:mi mathvariant=\"normal\">A</mml:mi><mml:mo>=</mml:mo><mml:mi>Ca</mml:mi></mml:mrow></mml:math>\n, Sr, Ba) Revealed by Resonant Inelastic X-Ray Scattering"}]},{"@id":"https://cir.nii.ac.jp/crid/1360584341825696128","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Calculation of electronic excitation cross sections and rate coefficients for boron monohydride (BH)"}]},{"@id":"https://cir.nii.ac.jp/crid/1360585256670764160","@type":"Article","resourceType":"preprint","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"A new lipid force field (FUJI)"}]},{"@id":"https://cir.nii.ac.jp/crid/1360588380131894272","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Excited-State Intramolecular Proton Transfer toward Conical Intersections in Indigo, Epindolidione, and Indirubin"}]},{"@id":"https://cir.nii.ac.jp/crid/1360846641538080128","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization"}]},{"@id":"https://cir.nii.ac.jp/crid/1360846641538143616","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Unification of the W1X and G4(MP2)-6X Composite Protocols"}]},{"@id":"https://cir.nii.ac.jp/crid/1360846641539207552","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Infrared Spectra of Protonated Water Clusters, H<sup>+</sup>(H<sub>2</sub>O)<sub>4</sub>, in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory"}]},{"@id":"https://cir.nii.ac.jp/crid/1360846641540058112","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Unveiling the Amphiphilic Nature of TMAO by Vibrational Sum Frequency Generation Spectroscopy"}]},{"@id":"https://cir.nii.ac.jp/crid/1360848658846569728","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Stark-assisted quantum confinement of wavepackets. A coupling of nonadiabatic interaction and CW-laser"}]},{"@id":"https://cir.nii.ac.jp/crid/1360851641645235328","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ionization and dissociation dynamics of H2O in ultrashort intense near-IR laser fields by the time-dependent adiabatic state method and the time-dependent configuration interaction method"}]},{"@id":"https://cir.nii.ac.jp/crid/1360853567687499392","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"N-Methylcarbamoyl azide: spectroscopy, X-ray structure and decomposition via methylcarbamoyl nitrene"}]},{"@id":"https://cir.nii.ac.jp/crid/1360853567833438080","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ab initio MRCI study on potential energy surfaces for double Cl loss from the palladium tetrachloride anion PdCl42−"}]},{"@id":"https://cir.nii.ac.jp/crid/1360857593698920832","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Analytical Energy Gradient for State-Averaged Orbital-Optimized Variational Quantum Eigensolvers and Its Application to a Photochemical Reaction"}]},{"@id":"https://cir.nii.ac.jp/crid/1360857593774850560","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ab initio study of palladium dichloride PdCl2 and its anion PdCl2−"}]},{"@id":"https://cir.nii.ac.jp/crid/1360857593802451584","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Understanding Fermi resonances behind the complex vibrational spectra of the methyl groups in simple alcohol, thiol, and their ethers"}]},{"@id":"https://cir.nii.ac.jp/crid/1361412891661259648","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Ab initio MRCI study on potential energy curves for a single Cl loss from the palladium tetrachloride anion PdCl42−"}]},{"@id":"https://cir.nii.ac.jp/crid/1361694594357691264","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Reevaluation of C<sub>4</sub>H Abundance Based on the Revised Dipole Moment"}]},{"@id":"https://cir.nii.ac.jp/crid/1520854805422980480","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"BCSJ Award Article : Theoretical Study of the π → π* Excited States of Oligoacenes : A Full π-Valence DMRG-CASPT2 Study"}]},{"@id":"https://cir.nii.ac.jp/crid/2050588892108627712","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Development of linear-scaling relativistic quantum chemistry covering the periodic table"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1002/wcms.82"},{"@type":"CROSSREF","@value":"10.1039/c6cp02329k_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/1.4867383_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.7567/jjap.52.05eb02_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1002/chem.201804657_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/1.4863345_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/1.4907910_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/1.5046757_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1103/physrevlett.117.237203_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.7567/jjap.54.06ga02_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1246/bcsj.20140180_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jcim.7b00083_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jctc.9b00897_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jpcc.6b04852_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jctc.7b00404_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1051/0004-6361/202040023_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jctc.1c00324_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/5.0075978_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/5.0143793_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/5.0094777_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.3389/fspas.2022.1020635_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1103/physrevb.95.121108_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1524/zpch.2013.0401_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/jp411298p_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/5.0045402_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/5.0130636_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1038/s41524-023-00965-1_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/5.0175381_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1038/s41467-024-52935-w_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/1.4816627_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1515/pac-2016-1116_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1002/cphc.201201094_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1002/jcc.25364_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1002/jcc.25727_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1002/qua.25640_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1080/00268976.2016.1271152_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jctc.5b00270_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/jp5102169_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1016/j.cplett.2020.137288_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1246/bcsj.20210091_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jpca.0c10543_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jpca.7b07969_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/5.0048900_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1088/1361-6595/acec0c_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1101/373183_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jpca.4c01804_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1103/physrevlett.133.036501_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1002/jcc.25171_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1039/c7cp06713e_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1063/1.4940341_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jctc.6b00210_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1246/cl.150843_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1016/j.cplett.2020.137165_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1039/c7qo00277g_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1016/j.cplett.2020.138247_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jctc.1c00877_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1016/j.chemphys.2021.111349_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1002/jccs.202100281_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.joc.6b02675_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jpca.6b09361_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.3847/1538-4357/ab6a0a_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1016/j.chemphys.2017.06.008_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jctc.7b00219_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jpca.6b11189_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1016/j.chemphys.2018.07.015_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"},{"@type":"CROSSREF","@value":"10.1021/acs.jctc.9b01195_references_DOI_K1GmvqApl53EnQyRRLvu3dGXD2J"}]}