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Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Methods in Computational Chemistry
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Methods in Computational Molecular Physics
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Size-consistent Brueckner theory limited to double substitutions
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Fock space multireference coupled-cluster theory for general single determinant reference functions
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The coupled-cluster single, double, triple, and quadruple excitation method
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Progress in Electronic Structure Calculations on Spin‐Crossover Complexes
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Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb2Bx–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb2B6–/0 Species
inferred← citeshttps://doi.org/10.1002/ejic.202200014openalex-snapshot
Ab Initio Methods in First‐Row Transition Metal Chemistry
inferred← citeshttps://doi.org/10.1002/ejoc.201800830openalex-snapshot
Photodecomposition of 1H‐Pyrrole Carbonyl Azides: Direct Observation of Singlet 1H‐Pyrrole Carbonyl Nitrenes and Triplet 1H‐3‐Pyrrylnitrene
inferred← citeshttps://doi.org/10.1002/ijch.201900114openalex-snapshot
Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT
inferred← citeshttps://doi.org/10.1002/ijch.202100111openalex-snapshot
Electron Correlation: Nature's Weird and Wonderful Chemical Glue
inferred← citeshttps://doi.org/10.1002/ijch.202300026openalex-snapshot
Bond Energies of UO + and UC + : Guided Ion Beam and Quantum Chemical Studies of the Reactions of Uranium Cation with O 2 and CO
inferred← citeshttps://doi.org/10.1002/jcc.10182openalex-snapshot
Concerning the reaction between singlet nitrenium ions and water: A computational investigation on competitive reaction paths
inferred← citeshttps://doi.org/10.1002/jcc.1087openalex-snapshot
Definitive heat of formation of methylenimine, CH2NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory
inferred← citeshttps://doi.org/10.1002/jcc.20146openalex-snapshot
Electronic structure and stability of AlnPn (n = 2–4) clusters
inferred← citeshttps://doi.org/10.1002/jcc.20648openalex-snapshot
Ab initio parametrized MM3 force field for the metal‐organic framework MOF‐5
inferred← citeshttps://doi.org/10.1002/jcc.20695openalex-snapshot
DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2‐H heptafluoropropane and CF3Br
inferred← citeshttps://doi.org/10.1002/jcc.20726openalex-snapshot
Electron affinities of heavier phosphoryl and thiophosphoryl halides APX3 (A = O, S and X = Br, I)
inferred← citeshttps://doi.org/10.1002/jcc.20885openalex-snapshot
Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods
inferred← citeshttps://doi.org/10.1002/jcc.20991openalex-snapshot
Cohesive properties of CeN and LaN from first principles
inferred← citeshttps://doi.org/10.1002/jcc.21059openalex-snapshot
A combined ab initio and Franck‐Condon factor simulation study on the photodetachment spectrum of ScO2−
inferred← citeshttps://doi.org/10.1002/jcc.21441openalex-snapshot
Ab initio prediction of the structure and vibration‐rotation spectroscopic properties of Na2OH and K2OH
inferred← citeshttps://doi.org/10.1002/jcc.21619openalex-snapshot
Long‐range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2O2, N2N2and O2N2
inferred← citeshttps://doi.org/10.1002/jcc.21948openalex-snapshot
Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters Cn− (n = 4–17)
inferred← citeshttps://doi.org/10.1002/jcc.21949openalex-snapshot
Theoretical investigations of the reactivities of four‐membered N‐heterocyclic carbene analogues of the group 13 elements
inferred← citeshttps://doi.org/10.1002/jcc.23093openalex-snapshot
Static hyperpolarizability of the van der Waals complex CH4N2
inferred← citeshttps://doi.org/10.1002/jcc.23345openalex-snapshot
Activation of C–H bond in methane by Pd atom from the bonding evolution theory perspective
inferred← citeshttps://doi.org/10.1002/jcc.23357openalex-snapshot
A high-accuracy theoretical study of the CHnP Systemsn = 1-3
inferred← citeshttps://doi.org/10.1002/jcc.23458openalex-snapshot
Coupled‐cluster reaction barriers of : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry
inferred← citeshttps://doi.org/10.1002/jcc.24050openalex-snapshot
Breaking a bottleneck: Accurate extrapolation to “gold standard” CCSD(T) energies for large open shell organic radicals at reduced computational cost
inferred← citeshttps://doi.org/10.1002/jcc.24515openalex-snapshot
Ab initio potential energy surface and vibration‐rotation energy levels of beryllium monohydroxide
inferred← citeshttps://doi.org/10.1002/jcc.24713openalex-snapshot
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node
inferred← citeshttps://doi.org/10.1002/jcc.24838openalex-snapshot
Revisiting the thermochemistry of chlorine fluorides
inferred← citeshttps://doi.org/10.1002/jcc.24886openalex-snapshot
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
inferred← citeshttps://doi.org/10.1002/jcc.25551openalex-snapshot
Calculations on 1,8‐naphthoquinone predict that the ground state of this diradical is a singlet
inferred← citeshttps://doi.org/10.1002/jcc.25714openalex-snapshot
Performance of density functional theory for describing hetero‐metallic active‐site motifs for methane‐to‐methanol conversion in metal‐exchanged zeolites
inferred← citeshttps://doi.org/10.1002/jcc.25788openalex-snapshot
Efficient singular‐value decomposition of the coupled‐cluster triple excitation amplitudes
inferred← citeshttps://doi.org/10.1002/jcc.25848openalex-snapshot
Ab initio structure and vibration‐rotation dynamics of germylene, GeH2
inferred← citeshttps://doi.org/10.1002/jcc.26126openalex-snapshot
State‐of‐the‐art computations of dipole moments using analytic gradients of high‐level density‐fitted coupled‐cluster methods with focal‐point approximations
inferred← citeshttps://doi.org/10.1002/jcc.26171openalex-snapshot
Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy
inferred← citeshttps://doi.org/10.1002/jcc.26996openalex-snapshot
Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn–Sham orbitals be more beneficial than Hartree–Fock orbitals?
inferred← citeshttps://doi.org/10.1002/jcc.27226openalex-snapshot
Benchmarking boron cluster calculations: Establishing reliable geometrical and energetic references for Bn ( n = 1–4)
inferred← citeshttps://doi.org/10.1002/jcc.27294openalex-snapshot
On the sensitivity of computed partial charges toward basis set and (exchange‐)correlation treatment
inferred← citeshttps://doi.org/10.1002/jcc.27525openalex-snapshot
Exploring the Possibility of a Planar Tetracoordinate Boron in BXY 3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study
inferred← citeshttps://doi.org/10.1002/jcc.70007openalex-snapshot
Does Basis Set Superposition Error Significantly Affect Post‐ CCSD ( T ) Corrections?
inferred← citeshttps://doi.org/10.1002/jcc.70296openalex-snapshot
Benchmarking Isomerization Energies for C5$$ {\mathrm{C}}_5 $$–C7$$ {\mathrm{C}}_7 $$ Hydrocarbons: The ISOC7 Database
inferred← citeshttps://doi.org/10.1002/kin.10180openalex-snapshot
Quantum chemical/vRRKM study on the thermal decomposition of cyclopentadiene
inferred← citeshttps://doi.org/10.1002/qua.10323openalex-snapshot
Dipole moments calculations of transition metal mononitrides: ScN, TiN, VN, and CrN: Limits of the CCSD(T) method
inferred← citeshttps://doi.org/10.1002/qua.20242openalex-snapshot
Coupled‐cluster studies of HOONO+: Additional conformers of the 2A″ON+OOH complex and a comparison of restricted and unrestricted open‐shell Hartree–Fock coupled‐cluster results
inferred← citeshttps://doi.org/10.1002/qua.20359openalex-snapshot
Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations
inferred← citeshttps://doi.org/10.1002/qua.21743openalex-snapshot
Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach
inferred← citeshttps://doi.org/10.1002/qua.21770openalex-snapshot
CCSD(T) and MRCI studies on the ground and excited states of BrOClO and ClOBrO
inferred← citeshttps://doi.org/10.1002/qua.22008openalex-snapshot
Third‐order generalized Van Vleck perturbation theory variant of multireference perturbation theory for electron correlation
inferred← citeshttps://doi.org/10.1002/qua.22009openalex-snapshot
Proton affinity and enthalpy of formation of formaldehyde
inferred← citeshttps://doi.org/10.1002/qua.22105openalex-snapshot
Spin crossover in Fe(II) complexes: An ab initio study of ligand σ‐donation
inferred← citeshttps://doi.org/10.1002/qua.22233openalex-snapshot
Application of the method of increments to the adsorption of H2S on graphene
inferred← citeshttps://doi.org/10.1002/qua.22367openalex-snapshot
Left‐eigenstate completely renormalized equation‐of‐motion coupled‐cluster methods: Review of key concepts, extension to excited states of open‐shell systems, and comparison with electron‐attached and ionized approaches
inferred← citeshttps://doi.org/10.1002/qua.22675openalex-snapshot
A theoretical study of the CH2N isomers: Molecular structure and energetics
inferred← citeshttps://doi.org/10.1002/qua.22680openalex-snapshot
Diatom–diatom interactions: Building potential energy surfaces and effect of intramolecular vibrations
inferred← citeshttps://doi.org/10.1002/qua.24542openalex-snapshot
Theoretical investigation of geometry and stability of small lithium-iodide LinI (n= 2-6) clusters
inferred← citeshttps://doi.org/10.1002/qua.24580openalex-snapshot
Odd‐hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?
inferred← citeshttps://doi.org/10.1002/qua.25324openalex-snapshot
Spin‐orbit ab initio and density functional theory investigation of bismuth monoboronyl, BiBO
inferred← citeshttps://doi.org/10.1002/qua.26009openalex-snapshot
Theoretical and experimental investigation of geometry and stability of small potassium‐iodide KnI (n = 2–6) clusters
inferred← citeshttps://doi.org/10.1002/qua.26203openalex-snapshot
Electron correlation effects in cobalt fluorides CoFn
inferred← citeshttps://doi.org/10.1002/qua.26238openalex-snapshot
A new database and benchmark of the bond energies of noble‐gas ‐containing molecules
inferred← citeshttps://doi.org/10.1002/qua.26266openalex-snapshot
Hydrogen sulphide H2S and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: A theoretical study of their dynamics, spectroscopy, and interactions
inferred← citeshttps://doi.org/10.1002/qua.26598openalex-snapshot
Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit
inferred← citeshttps://doi.org/10.1002/qua.560480809openalex-snapshot
Triple excitations in coupled-cluster theory: Energies and analytical derivatives
inferred← citeshttps://doi.org/10.1002/qua.560520121openalex-snapshot
On the accuracy of molecular properties by coupled‐cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical
inferred← citeshttps://doi.org/10.1002/qua.560520820openalex-snapshot
Coupled-Cluster singles, doubles, and triples calculations with hartree-fock and brueckner orbital reference determinants: A comparative study
inferred← citeshttps://doi.org/10.1002/qua.560550210openalex-snapshot
Analytic energy derivatives for coupled‐cluster methods describing excited states: General formulas and comparison of computational costs
inferred← citeshttps://doi.org/10.1002/qua.560550214openalex-snapshot
Spin‐Adapted restricted Hartree–Fock reference coupled‐cluster theory for open‐shell systems: Noniterative triples for noncanonical orbitals
inferred← citeshttps://doi.org/10.1002/qua.560550307openalex-snapshot
Ab initio calculation of stationary points for the ground and the first excited state of HCO
inferred← citeshttps://doi.org/10.1002/qua.70057openalex-snapshot
Theoretical Study of Be2+·( N2 )n Clusters (n = 1–4): Structural Configurations, Binding Energies, and Electrostatic Interactions
inferred← citeshttps://doi.org/10.1002/slct.201602080openalex-snapshot
Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current
inferred← citeshttps://doi.org/10.1002/wcms.1120openalex-snapshot
State‐specific multireference coupled‐cluster theory
inferred← citeshttps://doi.org/10.1002/wcms.76openalex-snapshot
Coupled‐cluster theory and its equation‐of‐motion extensions
inferred← citeshttps://doi.org/10.1002/zaac.200500438openalex-snapshot
Theoretical Studies of Inorganic Compounds. 361) Structures and Bonding Analyses of Beryllium Chloro Complexes with Nitrogen Donors
inferred← citeshttps://doi.org/10.1002/zaac.201100271openalex-snapshot
Noble Gas Atoms as Electron Donors: Is the Stabilization of Strongly Electrophilic Borylnitrenes Feasible?
inferred← citeshttps://doi.org/10.1006/jmsp.1997.7468openalex-snapshot
An Accurate Equilibrium Geometry for Linear C4(XΣ3∑−)
inferred← citeshttps://doi.org/10.1006/jmsp.1997.7479openalex-snapshot
Ab InitioStudy of the Electronic Spectrum of the SiN Radical
inferred← citeshttps://doi.org/10.1006/jmsp.2001.8503openalex-snapshot
A Theoretical Study of ã4A2 CH2+
inferred← citeshttps://doi.org/10.1006/jmsp.2002.8674openalex-snapshot
Ab Initio Study of the Charge-Transfer Complex of Xenon and Dicarbon
inferred← citeshttps://doi.org/10.1007/1-4020-4528-x_3openalex-snapshot
NONITERATIVE COUPLED-CLUSTER METHODS FOR EXCITED ELECTRONIC STATES
inferred← citeshttps://doi.org/10.1007/128_2014_550openalex-snapshot
Photoionization Spectroscopy of Nucleobases and Analogues in the Gas Phase Using Synchrotron Radiation as Excitation Light Source
inferred← citeshttps://doi.org/10.1007/3-540-26657-7_32openalex-snapshot
DNA Base Properties from First Principles Plane-Wave Calculations
inferred← citeshttps://doi.org/10.1007/978-1-4020-8184-2_2openalex-snapshot
Single-Reference Methods for Excited States in Molecules and Polymers
inferred← citeshttps://doi.org/10.1007/978-3-030-67262-1_5openalex-snapshot
Basis Sets for Correlated Methods
inferred← citeshttps://doi.org/10.1007/978-3-031-00657-9_8openalex-snapshot
Regium Bonds: A Bridge Between Coordination and Supramolecular Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-642-34462-6_5openalex-snapshot
A theoretical study on CH2N2 isomers: structure and energetics
inferred← citeshttps://doi.org/10.1007/978-3-642-55876-4_27openalex-snapshot
Quantum Chemical Calculations of Transition Metal Complexes
inferred← citeshttps://doi.org/10.1007/978-3-662-48148-6_14openalex-snapshot
Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods
inferred← citeshttps://doi.org/10.1007/978-90-481-2985-0_10openalex-snapshot
Level-Structure and Magnetic Properties from One-Electron Atoms to Clusters with Delocalized Electronic Orbitals: Shell Models for Alkali Trimers
inferred← citeshttps://doi.org/10.1007/978-94-007-0211-0_17openalex-snapshot
Theoretical Studies of the Electronic Structure of Compounds of the Actinide Elements
inferred← citeshttps://doi.org/10.1007/978-94-007-2384-9_16openalex-snapshot
Jahn–Teller Effect and Spin-Orbit Coupling in Heavy Alkali Trimers
inferred← citeshttps://doi.org/10.1007/978-94-009-0111-7_2openalex-snapshot
Ab Initio calculations applied to problems in metal ion chemistry
inferred← citeshttps://doi.org/10.1007/978-94-010-0113-7_17openalex-snapshot
Partitioning Techniques in Coupled-Cluster Theory
inferred← citeshttps://doi.org/10.1007/978-94-011-0193-6_2openalex-snapshot
Achieving Chemical Accuracy with Coupled-Cluster Theory
inferred← citeshttps://doi.org/10.1007/978-94-011-4671-5_17openalex-snapshot
Ab Initio Thermochemistry Beyond Chemical Accuracy for First-and Second-Row Compounds
inferred← citeshttps://doi.org/10.1007/978-94-017-0313-0_3openalex-snapshot
Linear R12 Terms in Coupled Cluster Theory
inferred← citeshttps://doi.org/10.1007/978-981-19-4421-5_8openalex-snapshot
Basis Set Convergence and Extrapolation of Connected Triple Excitation Contributions (T) in Computational Thermochemistry: The W4-17 Benchmark with Up to k Functions
inferred← citeshttps://doi.org/10.1007/b96862openalex-snapshot
Electronic Spectroscopy and Photoreactivity of Transition Metal Complexes: Quantum Chemistry and Wave Packet Dynamics
inferred← citeshttps://doi.org/10.1007/s00214-005-0051-7openalex-snapshot
Actinide Chemistry in Solution, Quantum Chemical Methods and Models
inferred← citeshttps://doi.org/10.1007/s00214-007-0315-5openalex-snapshot
A theoretical study of the reaction of Ti+ with propane
inferred← citeshttps://doi.org/10.1007/s00214-008-0436-5openalex-snapshot
Ab initio characterization of XH3 (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry
inferred← citeshttps://doi.org/10.1007/s00214-010-0732-8openalex-snapshot
Transition metal oxide clusters with character of oxygen-centered radical: a DFT study
inferred← citeshttps://doi.org/10.1007/s00214-010-0872-xopenalex-snapshot
The effect of local approximations on first-order properties from expectation-value coupled cluster theory
inferred← citeshttps://doi.org/10.1007/s00214-011-0937-5openalex-snapshot
Electronic spectra of the linear cationic chains NC2n N+ (n = 1–7): an ab initio study
inferred← citeshttps://doi.org/10.1007/s00214-011-0978-9openalex-snapshot
Spectroscopy and dissociation of I2–Rg (Rg = Kr and Xe) van der Waals complexes
inferred← citeshttps://doi.org/10.1007/s00214-011-0989-6openalex-snapshot
What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O) n (n = 1–10)
inferred← citeshttps://doi.org/10.1007/s00214-012-1135-9openalex-snapshot
A theoretical study on CH2N2 isomers: structure and energetics
inferred← citeshttps://doi.org/10.1007/s00214-013-1407-zopenalex-snapshot
Improved accuracy benchmarks of small molecules using correlation consistent basis sets
inferred← citeshttps://doi.org/10.1007/s00214-013-1420-2openalex-snapshot
Theoretical studies on the structures and electronic spectra of carbon chains C n N (n = 3–12)
inferred← citeshttps://doi.org/10.1007/s00214-013-1428-7openalex-snapshot
Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model
inferred← citeshttps://doi.org/10.1007/s00214-013-1434-9openalex-snapshot
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
inferred← citeshttps://doi.org/10.1007/s00214-013-1436-7openalex-snapshot
Accurate first principles calculations on chlorine fluoride ClF and its ions ClF±
inferred← citeshttps://doi.org/10.1007/s00214-014-1452-2openalex-snapshot
Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods
inferred← citeshttps://doi.org/10.1007/s00214-014-1457-xopenalex-snapshot
High-level ab initio calculation of the stability of mercury–thiolate complexes
inferred← citeshttps://doi.org/10.1007/s00214-014-1493-6openalex-snapshot
Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in F n NH(3−n) and FnPH(3−n) (n = 0–3)
inferred← citeshttps://doi.org/10.1007/s00214-014-1514-5openalex-snapshot
Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods
inferred← citeshttps://doi.org/10.1007/s00214-014-1515-4openalex-snapshot
Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods
inferred← citeshttps://doi.org/10.1007/s00214-018-2387-9openalex-snapshot
Spherical aromaticity and electron delocalization in $${\text{C}}_8$$ C 8 and $${\text{B}}_4{\text{N}}_4$$ B 4 N 4 cubic systems
inferred← citeshttps://doi.org/10.1007/s00214-020-2567-2openalex-snapshot
Structures and vertical detachment energies of water cluster anions (H2O)−n with n = 6–11
inferred← citeshttps://doi.org/10.1007/s00214-024-03091-3openalex-snapshot
Three isoelectronic families of X$$_4$$Y$$_4$$ cubic systems
inferred← citeshttps://doi.org/10.1007/s00214-025-03217-1openalex-snapshot
A theoretical investigation of the kinetics of hydrogen abstraction and amino radical addition to 3-methylaniline in the gas phase
inferred← citeshttps://doi.org/10.1007/s00894-012-1422-3openalex-snapshot
The quantum chemical study of the electronic states of S2Cl and its monovalent ions
inferred← citeshttps://doi.org/10.1007/s00894-014-2218-4openalex-snapshot
Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest
inferred← citeshttps://doi.org/10.1007/s00894-014-2427-xopenalex-snapshot
B2(BO)6 0/- and B2(BS) 6 0/- doubly bridged structures containing BO or BS as ligands
inferred← citeshttps://doi.org/10.1007/s00894-015-2702-5openalex-snapshot
Small copper-doped silicon clusters CuSin (n = 4–10) and their anions: structures, thermochemistry, and electron affinities
inferred← citeshttps://doi.org/10.1007/s00894-017-3271-6openalex-snapshot
Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3–9) and their anions
inferred← citeshttps://doi.org/10.1007/s00894-017-3410-0openalex-snapshot
Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study
inferred← citeshttps://doi.org/10.1007/s00894-017-3503-9openalex-snapshot
MS-CASPT2 study of the ground and low lying states of CsH+
inferred← citeshttps://doi.org/10.1007/s00894-018-3766-9openalex-snapshot
RETRACTED ARTICLE:Theoretical study of the fragmentation of ionized benzophenone
inferred← citeshttps://doi.org/10.1007/s00894-020-4308-9openalex-snapshot
The high covalence of metal-ligand bonds as stability limiting factor: the case of Rh(IX)O4+ and Rh(IX)NO3
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