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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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What points at this work
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inferred← citeshttps://doi.org/10.1002/jcc.24821openalex-snapshot
Excited‐state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2
inferred← citeshttps://doi.org/10.1002/jcc.25346openalex-snapshot
Initial excited‐state relaxation of locked retinal protonated schiff base chromophore. An insight from coupled cluster and multireference perturbation theory calculations
inferred← citeshttps://doi.org/10.1002/jcc.25535openalex-snapshot
Excited‐State Reactivity of [Mn(im)(CO)3(phen)]+: A Structural Exploration
inferred← citeshttps://doi.org/10.1002/jcc.25587openalex-snapshot
Extending spin‐symmetry projected coupled‐cluster to large model spaces using an iterative null‐space projection technique
inferred← citeshttps://doi.org/10.1002/jcc.25869openalex-snapshot
autoCAS : A Program for Fully Automated Multiconfigurational Calculations
inferred← citeshttps://doi.org/10.1002/jcc.26014openalex-snapshot
Computational Assessment of MLCT versus MC Stabilities in First‐to‐Third‐Row d6 Pseudo‐Octahedral Transition Metal Complexes
inferred← citeshttps://doi.org/10.1002/jcc.26424openalex-snapshot
Portably parallel construction of a configuration‐interaction wave function from a matrix–product state using the Charm ++ framework
inferred← citeshttps://doi.org/10.1002/jcc.27085openalex-snapshot
Kylin 1.0: An ab‐initio density matrix renormalization group quantum chemistry program
inferred← citeshttps://doi.org/10.1002/jcc.27305openalex-snapshot
Theoretical prediction of closed‐shell paramagnetism for scandium and yttrium hydride
inferred← citeshttps://doi.org/10.1002/jcc.27361openalex-snapshot
Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data
inferred← citeshttps://doi.org/10.1002/jcc.540130205openalex-snapshot
Reliability of atomic natural orbital basis sets in calculations involving pseudopotentials
inferred← citeshttps://doi.org/10.1002/jcc.540140104openalex-snapshot
An electron repulsion integral compression algorithm
inferred← citeshttps://doi.org/10.1002/jcc.540140105openalex-snapshot
Vectorizable algorithm for green function and many‐body perturbation methods
inferred← citeshttps://doi.org/10.1002/jcc.70398openalex-snapshot
Pair‐Density Functional Theory Based on Spin‐Projected Unrestricted Hartree‐Fock Method: A Density‐Corrected Version
inferred← citeshttps://doi.org/10.1002/jcc.70505openalex-snapshot
Polarizability of 79 Monatomic Cations In Vacuo: Periodic Trends and Correlations With Other Ion‐Specific Properties
inferred← citeshttps://doi.org/10.1002/jrs.2250openalex-snapshot
The intramolecular charge transfer in a donor–π–acceptor dianion probed by resonance Raman spectroscopy and quantum chemical calculations
inferred← citeshttps://doi.org/10.1002/kin.20299openalex-snapshot
CASPT2 investigation of ethane dissociation and methyl recombination using canonical variational transition state theory
inferred← citeshttps://doi.org/10.1002/poc.3854openalex-snapshot
Magnetic circular dichroism of an unaromatic planar [8]annulene
inferred← citeshttps://doi.org/10.1002/prep.202100306openalex-snapshot
Electronegativity at the Shock Front
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.10349openalex-snapshot
Structures and properties of the hydrides of light elements
inferred← citeshttps://doi.org/10.1002/qua.10370openalex-snapshot
Origin of the chemical shift in X‐ray absorption near‐edge spectroscopy at the Mn K‐edge in manganese oxide compounds
inferred← citeshttps://doi.org/10.1002/qua.10609openalex-snapshot
Chemical bond modeling with the energy‐driven orbital localization
inferred← citeshttps://doi.org/10.1002/qua.10688openalex-snapshot
Electronic polarization of 1H‐benzotriazole in water: Ground and first excited‐state dipole moments
inferred← citeshttps://doi.org/10.1002/qua.10691openalex-snapshot
Origin of the bathochromic shift in the early photointermediates of the rhodopsin visual cycle: A CASSCF/CASPT2 study
inferred← citeshttps://doi.org/10.1002/qua.10766openalex-snapshot
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
inferred← citeshttps://doi.org/10.1002/qua.1320openalex-snapshot
Theoretical studies on the spectroscopy of the 7‐azaindole monomer and dimer
inferred← citeshttps://doi.org/10.1002/qua.1326openalex-snapshot
Nitrenes as intermediates in the thermal decomposition of aliphatic azides
inferred← citeshttps://doi.org/10.1002/qua.20166openalex-snapshot
2MOLCAS as a development platform for quantum chemistry software
inferred← citeshttps://doi.org/10.1002/qua.20167openalex-snapshot
Separable pseudopotentials: Effective core potential and the embedding potential
inferred← citeshttps://doi.org/10.1002/qua.20186openalex-snapshot
Structure and vibrations of the CF3NO molecule in the ground and lowest excited electronic states: A test of ab initio methods
inferred← citeshttps://doi.org/10.1002/qua.20217openalex-snapshot
Local orbitals for the study of the π→π* excitation in polyenes
inferred← citeshttps://doi.org/10.1002/qua.20373openalex-snapshot
Longitudinal NLO properties of C 2 H 2 , HCCF, and C 2 F 2 : Electron correlation and vibration effects
inferred← citeshttps://doi.org/10.1002/qua.20381openalex-snapshot
Magnetic exchange interactions in cyano‐bridged MoIII binuclear complexes: Broken‐symmetry and density functional theory calculations
inferred← citeshttps://doi.org/10.1002/qua.20447openalex-snapshot
Model density approach to the Kohn–Sham problem: Efficient extension of the density fitting technique
inferred← citeshttps://doi.org/10.1002/qua.20593openalex-snapshot
Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li2 and LiH
inferred← citeshttps://doi.org/10.1002/qua.20753openalex-snapshot
Automated derivation and parallel computer implementation of renormalized and active‐space coupled‐cluster methods
inferred← citeshttps://doi.org/10.1002/qua.20798openalex-snapshot
Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states
inferred← citeshttps://doi.org/10.1002/qua.20831openalex-snapshot
Developments in the n‐electron valence state perturbation theory
inferred← citeshttps://doi.org/10.1002/qua.20967openalex-snapshot
Theoretical electronic spectra of 2‐aminopurine in vapor and in water
inferred← citeshttps://doi.org/10.1002/qua.21040openalex-snapshot
Hopping matrix elements from first‐principles studies of overlapping fragments: Double exchange parameters in manganites
inferred← citeshttps://doi.org/10.1002/qua.21719openalex-snapshot
Study of energetics of end‐on and side‐on peroxide coordination in ligated Cu2O2 models with State‐Specific Equation of Motion Coupled Cluster Method
inferred← citeshttps://doi.org/10.1002/qua.21828openalex-snapshot
The charge capacitance of the chemical bond: Application to bonds containing metals
inferred← citeshttps://doi.org/10.1002/qua.21912openalex-snapshot
Theoretical study on HBC− and HCB− anions using multiconfiguration second‐order perturbation theory
inferred← citeshttps://doi.org/10.1002/qua.21950openalex-snapshot
Improvement of the NEMO potential by inclusion of intramolecular polarization
inferred← citeshttps://doi.org/10.1002/qua.21987openalex-snapshot
High‐spin states in tetrahedral X4 clusters (X = H, Li, Na, K)
inferred← citeshttps://doi.org/10.1002/qua.22033openalex-snapshot
Role of electronic curve crossing of benzene S1 state in the photodissociation of aryl halides, effect of fluorination: RASSI‐SO MS‐CASPT2 study
inferred← citeshttps://doi.org/10.1002/qua.22119openalex-snapshot
CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster
inferred← citeshttps://doi.org/10.1002/qua.22340openalex-snapshot
Theoretical prediction on HBeN− and HNBe− anions using multiconfiguration second‐order perturbation theory
inferred← citeshttps://doi.org/10.1002/qua.22391openalex-snapshot
Assignment on the X, A, B, C, and D states of the C6H5Br+ cation based on high‐level calculations
inferred← citeshttps://doi.org/10.1002/qua.22410openalex-snapshot
CASPT2 study on low‐lying states of HBN and HNB radicals
inferred← citeshttps://doi.org/10.1002/qua.22597openalex-snapshot
An analysis of the dynamic σ polarization in the V state of ethene
inferred← citeshttps://doi.org/10.1002/qua.22622openalex-snapshot
Solvatochromic shift of the π → π* transition in all‐trans, cis‐13, cis‐11, cis‐9, and cis‐7 retinal isomers induced by water and methanol
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.22721openalex-snapshot
Advances in local hybrid exchange‐correlation functionals: from thermochemistry to magnetic‐resonance parameters and hyperpolarizabilities
inferred← citeshttps://doi.org/10.1002/qua.22897openalex-snapshot
The iterative self‐consistent reaction‐field method: The refractive index of pure water
inferred← citeshttps://doi.org/10.1002/qua.22903openalex-snapshot
O‐loss photodissociation of the OCS+ ion in the low‐lying electronic states studied using multiconfiguration second‐order perturbation theory
inferred← citeshttps://doi.org/10.1002/qua.22982openalex-snapshot
Theoretical study on low‐lying states of HAlO+ and HOAl+ cations
inferred← citeshttps://doi.org/10.1002/qua.23015openalex-snapshot
Two‐ and three‐state conical intersections in the electron capture dissociation of disulfides: The importance of multireference calculations
inferred← citeshttps://doi.org/10.1002/qua.23026openalex-snapshot
The role of πσ* states in the photochemistry of the chiral fluoroethylene derivative (4‐methylcyclohexylidene)fluoromethane
inferred← citeshttps://doi.org/10.1002/qua.23027openalex-snapshot
Comparison of the deactivation mechanism of 5‐fluorouracil with that of its parent system, uracil: The need of the use of the MS‐CASPT2 method
inferred← citeshttps://doi.org/10.1002/qua.23102openalex-snapshot
A CASSCF/CASPT2 study on the low‐lying electronic states of the CH3SS and its cation
inferred← citeshttps://doi.org/10.1002/qua.23112openalex-snapshot
CASPT2 study on low‐lying states of HMgO and HOMg
inferred← citeshttps://doi.org/10.1002/qua.23116openalex-snapshot
Organic spectroscopy under Björn O. Roos
inferred← citeshttps://doi.org/10.1002/qua.23219openalex-snapshot
Spin–orbit absorption spectroscopy of transition metal hydrides: A TD‐DFT and MS‐CASPT2 study of HM(CO)5(M = Mn, Re)
inferred← citeshttps://doi.org/10.1002/qua.23242openalex-snapshot
Theoretical prediction on HAlS+ and HSAl+ cations using multiconfiguration second‐order perturbation theory
inferred← citeshttps://doi.org/10.1002/qua.24334openalex-snapshot
Theoretical computation of low‐lying electronic states of HCNS: A CASPT2 study
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