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The Complete Active Space Self‐Consistent Field Method and its Applications in Electronic Structure Calculations
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9780470142783.ch1openalex-snapshot
Optimization and Characterization of a Multiconfigurational Self‐Consistent Field (MCSCF) State
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Open-shell valence configuration-interaction studies of diatomic and polyatomic molecules
inferredcites →https://doi.org/10.1002/qua.560020210openalex-snapshot
Generalized brillouin theorem for multiconfigurational SCF theories
inferredcites →https://doi.org/10.1002/qua.560040307openalex-snapshot
Molecular MC – SCF calculations
inferredcites →https://doi.org/10.1002/qua.560090821openalex-snapshot
A multiconfiguration method for excited states of atoms and molecules
inferredcites →https://doi.org/10.1002/qua.560160511openalex-snapshot
MCSCF optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem
inferredcites →https://doi.org/10.1002/qua.560230126openalex-snapshot
Two‐dimensional fully numerical solutions of molecular Schrödinger equations. I. One‐electron molecules
inferredcites →https://doi.org/10.1002/qua.560230602openalex-snapshot
The externally contracted CI method applied to N2
inferredcites →https://doi.org/10.1002/qua.560280204openalex-snapshot
An MC‐SCF procedure using an orthogonal transformation represented by a direct sum of two‐by‐two rotations
inferredcites →https://doi.org/10.1007/978-1-4757-0961-2_2openalex-snapshot
Constants of diatomic molecules
inferredcites →https://doi.org/10.1007/978-94-009-6451-8_7openalex-snapshot
Computational Aspects of Direct SCF and MCSCF Methods
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Configuration Interaction Description of Electron Correlation
inferredcites →https://doi.org/10.1007/bf01340294openalex-snapshot
N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems
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Multi-configuration self-consistent wavefunctions of formaldehyde
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Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem
inferredcites →https://doi.org/10.1016/0009-2614(72)80140-4openalex-snapshot
A new method for large-scale Cl calculations
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A quadratically convergent reference state optimization procedure
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A multiconfigurational scf study of the transformation of methylene peroxide to dioxirane Intermediates in the ozonolysis of ethylene
inferredcites →https://doi.org/10.1016/0009-2614(81)85128-7openalex-snapshot
On the ordering of the ionization energies in N2
inferredcites →https://doi.org/10.1016/0009-2614(81)85315-8openalex-snapshot
The ground-state potential curve for F2
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Ground-state dipole polarizability of lithium hydride. Accurate SCF and CAS SCF calculations
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The lowest states of the O3+ ion
inferredcites →https://doi.org/10.1016/0009-2614(83)80104-3openalex-snapshot
Two-dimensional fully numerical solutions of molecular Hartree-Fock equations: LiH and BH
inferredcites →https://doi.org/10.1016/0009-2614(83)80376-5openalex-snapshot
Theoretical evidence for multiple 3d bondig in the V2 and Cr2 molecules
inferredcites →https://doi.org/10.1016/0009-2614(83)80579-xopenalex-snapshot
Full CI calculations on BH, H2O, NH3, and HF
inferredcites →https://doi.org/10.1016/0009-2614(83)85029-5openalex-snapshot
Electronic structure and vibrational frequency of Cr2
inferredcites →https://doi.org/10.1016/0009-2614(84)80075-5openalex-snapshot
CAS SCF calculations using effective core potentials on the optical spectrum of Mo2Cl84−
inferredcites →https://doi.org/10.1016/0009-2614(84)80163-3openalex-snapshot
MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method
inferredcites →https://doi.org/10.1016/0009-2614(84)80336-xopenalex-snapshot
A new direct CI method for large CI expansions in a small orbital space
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The effect of electron correlation on the metal—ligand bond in ferrocene
inferredcites →https://doi.org/10.1016/0009-2614(84)85513-xopenalex-snapshot
A new determinant-based full configuration interaction method
inferredcites →https://doi.org/10.1016/0009-2614(85)80025-7openalex-snapshot
An efficient second-order MC SCF method for long configuration expansions
inferredcites →https://doi.org/10.1016/0010-4655(72)90039-2openalex-snapshot
A multi-configuration Hartree-Fock program with improved stability
inferredcites →https://doi.org/10.1016/0022-2852(57)90017-6openalex-snapshot
Infrared spectrum of dinitrogen tetroxide
inferredcites →https://doi.org/10.1016/0022-2852(67)90190-7openalex-snapshot
On the spectrum of BH in the near ultraviolet
inferredcites →https://doi.org/10.1016/0022-2860(77)87054-3openalex-snapshot
Electron correlation in small molecules
inferredcites →https://doi.org/10.1016/0166-1280(86)80061-6openalex-snapshot
A CASSCF and CCI study of the potential surfaces of Ni(C2H2) and Pd(C2H2)
inferredcites →https://doi.org/10.1016/0301-0104(74)87001-1openalex-snapshot
The orbital description of the potential energy curves and properties of the lower excited states of the BH molecule
inferredcites →https://doi.org/10.1016/0301-0104(80)80045-0openalex-snapshot
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
inferredcites →https://doi.org/10.1016/0301-0104(82)87004-3openalex-snapshot
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
inferredcites →https://doi.org/10.1016/0301-0104(82)88019-1openalex-snapshot
A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction
inferredcites →https://doi.org/10.1016/0301-0104(83)85224-0openalex-snapshot
The N1s shake-up spectrum of para-aminobenzonitrile. A theoretical and experimental ESCA study
inferredcites →https://doi.org/10.1016/0301-0104(84)85045-4openalex-snapshot
A theoretical study of the interaction of iron and nickel with nitrogen
inferredcites →https://doi.org/10.1016/0301-0104(85)85064-3openalex-snapshot
Polarized basis sets for accurate predictions of molecular electric properties. Electric moments of the LiH molecule
inferredcites →https://doi.org/10.1016/0301-0104(85)87038-5openalex-snapshot
A theoretical study of the interaction between nickel and oxygen
inferredcites →https://doi.org/10.1016/0301-0104(86)87005-7openalex-snapshot
Finite-field many-body perturbation theory. X. Electric field gradients and other properties of N2
inferredcites →https://doi.org/10.1016/b978-0-12-390220-7.x5001-6openalex-snapshot
Second Quantization-Based Methods in Quantum Chemistry
inferredcites →https://doi.org/10.1016/b978-0-12-681901-4.x5001-6openalex-snapshot
Theoretical Chemistry - Advances and Perspectives
inferredcites →https://doi.org/10.1016/s0031-8914(34)90011-2openalex-snapshot
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
inferredcites →https://doi.org/10.1017/s0305004100011919openalex-snapshot
The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods
inferredcites →https://doi.org/10.1021/j100257a008openalex-snapshot
Interaction between nickel and the ligand groups carbonyl, water, and phosphine
inferredcites →https://doi.org/10.1021/j100257a009openalex-snapshot
Singlet and triplet potential surfaces for the nickel-ethylene [Ni(C2H4)] complex. A CASSCF-CI study
inferredcites →https://doi.org/10.1021/j100829a037openalex-snapshot
THERMODYNAMIC PROPERTIES OF SOME OXIDES OF NITROGEN1
inferredcites →https://doi.org/10.1021/ja00318a004openalex-snapshot
Oxathiiranes. 9. An ab initio CASSCF study of the photolytic formation and decomposition of oxathiirane
inferredcites →https://doi.org/10.1021/ja00342a013openalex-snapshot
Nitrogen-nitrogen bond in dinitrogen tetroxide
inferredcites →https://doi.org/10.1021/ja00354a014openalex-snapshot
CASSCF study of reaction of singlet molecular oxygen with ethylene. Reaction paths with C2v and Cs symmetries
inferredcites →https://doi.org/10.1021/ja00355a005openalex-snapshot
Theoretical investigation of the elimination and addition reactions of methane and ethane with nickel
inferredcites →https://doi.org/10.1021/ja00779a002openalex-snapshot
Generalized valence bond description of simple alkanes, ethylene, and acetylene
inferredcites →https://doi.org/10.1021/ja00832a002openalex-snapshot
Structure and bonding in dinitrogen tetroxide (N2O4)
inferredcites →https://doi.org/10.1039/jr9530002939openalex-snapshot
586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes
inferredcites →https://doi.org/10.1063/1.1668161openalex-snapshot
Ab Initio Calculations on 62 Low-Lying States of the O2 Molecule
inferredcites →https://doi.org/10.1063/1.1672106openalex-snapshot
Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method
inferredcites →https://doi.org/10.1063/1.1677901openalex-snapshot
Reinvestigation of the Structure of Dinitrogen Tetroxide, N2O4, by Gaseous Electron Diffraction
inferredcites →https://doi.org/10.1063/1.1678308openalex-snapshot
Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2
inferredcites →https://doi.org/10.1063/1.1680022openalex-snapshot
MC-SCF. I. The multi-configuration self-consistent-field method
inferredcites →https://doi.org/10.1063/1.1681883openalex-snapshot
Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems
inferredcites →https://doi.org/10.1063/1.1730212openalex-snapshot
Natural Spin Orbital Analysis of Hydrogen Molecule Wave Functions
inferredcites →https://doi.org/10.1063/1.1740120openalex-snapshot
Self-Consistent Orbitals for Radicals
inferredcites →https://doi.org/10.1063/1.1840367openalex-snapshot
Low-Lying Valence Levels of BN and C2. The Ground State of BN
inferredcites →https://doi.org/10.1063/1.431665openalex-snapshot
PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides
inferredcites →https://doi.org/10.1063/1.434061openalex-snapshot
Multiconfiguration wavefunctions for excited states. Selection of optimal configurations: The b 1Σ+ and d 1Σ+ states of NH
inferredcites →https://doi.org/10.1063/1.437049openalex-snapshot
Optimization of orbitals for multiconfigurational reference states
inferredcites →https://doi.org/10.1063/1.438363openalex-snapshot
Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures
inferredcites →https://doi.org/10.1063/1.439885openalex-snapshot
General second order MCSCF theory: A density matrix directed algorithm
inferredcites →https://doi.org/10.1063/1.440384openalex-snapshot
A quadratically convergent multiconfiguration–self-consistent field method with simultaneous optimization of orbitals and CI coefficients
inferredcites →https://doi.org/10.1063/1.440892openalex-snapshot
A quadratically convergent MCSCF method for the simultaneous optimization of several states
inferredcites →https://doi.org/10.1063/1.441359openalex-snapshot
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
inferredcites →https://doi.org/10.1063/1.441645openalex-snapshot
MCSCF–CI calculations of the ground state potential curves of LiH, Li2, and F2
inferredcites →https://doi.org/10.1063/1.441781openalex-snapshot
A CASSCF study of the potential curves for the X 1Σ+, B 1Σ+, and A 1Π states of the BH molecule
inferredcites →https://doi.org/10.1063/1.442892openalex-snapshot
Complete active space (CAS) SCF study of the dipole polarizability function for the X 1Σ+ state of LiH
inferredcites →https://doi.org/10.1063/1.443357openalex-snapshot
The self-consistent electron pairs method for multiconfiguration reference state functions
inferredcites →https://doi.org/10.1063/1.443414openalex-snapshot
The structure of dinitrogen tetroxide N2O4: Neutron diffraction study at 100, 60, and 20 K and ab initio theoretical calculations
inferredcites →https://doi.org/10.1063/1.444317openalex-snapshot
General second-order MCSCF theory for large CI expansions
inferredcites →https://doi.org/10.1063/1.444343openalex-snapshot
Multiple excitations and charge transfer in the ESCA N1s (NO2) spectrum of paranitroaniline. A theoretical and experimental study
inferredcites →https://doi.org/10.1063/1.444803openalex-snapshot
An important bound singlet state of NiH2
inferredcites →https://doi.org/10.1063/1.445208openalex-snapshot
On the nature of the bonding in Cu2—an ab initio viewpoint
inferredcites →https://doi.org/10.1063/1.445449openalex-snapshot
Singlet and triplet energy surfaces of NiH2
inferredcites →https://doi.org/10.1063/1.446797openalex-snapshot
A direct approach to second-order MCSCF calculations using a norm extended optimization scheme
inferredcites →https://doi.org/10.1063/1.447215openalex-snapshot
A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al4CO and Al4NH3
inferredcites →https://doi.org/10.1063/1.447771openalex-snapshot
Potential energy surfaces of MH2 (M=Co, Fe, and Cu)
inferredcites →https://doi.org/10.1063/1.447834openalex-snapshot
The dissociation of H2 on the Ni(100) surface
inferredcites →https://doi.org/10.1063/1.448224openalex-snapshot
Transition metal oxides: CrO, MoO, NiO, PdO, AgO
inferredcites →https://doi.org/10.1063/1.448627openalex-snapshot
A second order multiconfiguration SCF procedure with optimum convergence
inferredcites →https://doi.org/10.1063/1.451610openalex-snapshot
The nature of the bonding in XCO for X=Fe, Ni, and Cu
inferredcites →https://doi.org/10.1080/00268978200100092openalex-snapshot
A theoretical study of NiH Optical spectrum and potential curves
inferredcites →https://doi.org/10.1080/00268978300101481openalex-snapshot
Electric field-gradient-induced birefringence in N2, C2H6, C3H6, Cl2, N2O and CH3F
inferredcites →https://doi.org/10.1080/00268978400101031openalex-snapshot
On bonding in transition-metal helide ions
inferredcites →https://doi.org/10.1080/14786444908521726openalex-snapshot
XXXIV. Notes on the molecular orbital treatment of the hydrogen molecule
inferredcites →https://doi.org/10.1088/0031-8949/21/3-4/012openalex-snapshot
Unitary Group Approach to the Many-Electron Correlation Problem via Graphical Methods of Spin Algebras
inferredcites →https://doi.org/10.1088/0031-8949/21/3-4/014openalex-snapshot
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
inferredcites →https://doi.org/10.1103/physrev.101.1730openalex-snapshot
Natural Orbitals in the Quantum Theory of Two-Electron Systems
inferredcites →https://doi.org/10.1103/physrev.157.81openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrev.41.49openalex-snapshot
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inferredcites →https://doi.org/10.1103/physreva.13.1682openalex-snapshot
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inferredcites →https://doi.org/10.1103/revmodphys.32.179openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.201404011openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.202003050openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.202014557openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.202400927openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.202401052openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.200600110openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.200602915openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.200904797openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201208002openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201404011openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201904609openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.202003050openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.202014167openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.200600393openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.200902310openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201000848openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201101184openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201200731openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201604682openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201903281openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.202103101openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.202103130openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.202300552openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200400464openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200600064openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200600115openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200600543openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200700115openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200800626openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200800649openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200900976openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.201100451openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.201300784openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.201500256openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202200076openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202200546openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202300048openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cplu.202300474openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cptc.201800232openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cptc.202000305openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ejic.200900575openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ejoc.200700352openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.10092openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.10210openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.10363openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20014openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20262openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20336openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20483openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20581openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20584openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20807openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.21648openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.21941openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.22889openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.23027openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.23433openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.25640openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.25801openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.25869openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.26185openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.26201openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.27522openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.27534openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jccs.200500090openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jms.1404openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jrs.730openalex-snapshot
Ab initio computation of the UV resonance Raman intensity pattern of aqueous imidazole
inferred← citeshttps://doi.org/10.1002/jrs.862openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/oms.1210271204openalex-snapshot
Ring opening of the molecular ion of 5(4H)‐oxazolone
inferred← citeshttps://doi.org/10.1002/open.202300291openalex-snapshot
Triplet‐Singlet Emission of d‐Block Metal Complexes Characterized by Spin‐Orbit Natural Transition Orbitals
inferred← citeshttps://doi.org/10.1002/poc.1931openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.2929openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.3119openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.3677openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.4437openalex-snapshot
Computational study on the reduction and solvolysis of triplet chlorobenzenes
inferred← citeshttps://doi.org/10.1002/poc.500openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.972openalex-snapshot
The electronic spectra of 2‐(2′‐hydroxybenzoyl)pyrrole and 2‐(2′‐methoxybenzoyl)pyrrole: a theoretical study
inferred← citeshttps://doi.org/10.1002/prot.20006openalex-snapshot
Role of protein in the primary step of the photoreaction of yellow protein
inferred← citeshttps://doi.org/10.1002/prot.20063openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.10062openalex-snapshot
Theoretical analysis of cyclic reaction mechanisms of two ethylenes
inferred← citeshttps://doi.org/10.1002/qua.10381openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.10435openalex-snapshot
DFT calculations of correlation energies for excited electronic states using MCSCF wave functions
inferred← citeshttps://doi.org/10.1002/qua.10556openalex-snapshot
Alternative perturbation method for the molecular vibration–rotation problem
inferred← citeshttps://doi.org/10.1002/qua.1212openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.1518openalex-snapshot
meta and para substitution effects on the electronic state energies and ring‐expansion reactivities of phenylnitrenes
inferred← citeshttps://doi.org/10.1002/qua.22099openalex-snapshot
Accelerating convergence in iterative solution for large‐scale complete active space self‐consistent‐field calculations
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.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.22666openalex-snapshot
Calculated rotational and vibrational g factors of LiH X 1Σ+ and evaluation of parameters in radial functions from rotational and vibration‐rotational spectra
inferred← citeshttps://doi.org/10.1002/qua.22903openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.22907openalex-snapshot
Toward the modeling of the NO2(2A″) manifold
inferred← citeshttps://doi.org/10.1002/qua.22963openalex-snapshot
Electronic structure of the ground and low‐lying electronic states of MoB and MoB +
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.23043openalex-snapshot
Behavior of the Hartree‐Fock energy at short internuclear distances
inferred← citeshttps://doi.org/10.1002/qua.23103openalex-snapshot
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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.24045openalex-snapshot
Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method
inferred← citeshttps://doi.org/10.1002/qua.24049openalex-snapshot
Hartree–Fock calculation for excited states
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.24639openalex-snapshot
Molecular switch properties of 7‐hydroxyquinoline compounds
inferred← citeshttps://doi.org/10.1002/qua.24808openalex-snapshot
Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications
inferred← citeshttps://doi.org/10.1002/qua.25330openalex-snapshot
A theoretical study of the excited-state decay of acylhydrazones
inferred← citeshttps://doi.org/10.1002/qua.25509openalex-snapshot
Evolutionary algorithm based configuration interaction approach
inferred← citeshttps://doi.org/10.1002/qua.26187openalex-snapshot
Quantum Monte Carlo study of ground and first excited state of C, N, O, F, and Ne atoms using Slater‐Jastrow‐Backflow wave function
inferred← citeshttps://doi.org/10.1002/qua.26533openalex-snapshot
An algorithm to correct for the CASSCF active space in multiscale QM / MM calculations based on geometry ensembles
inferred← citeshttps://doi.org/10.1002/qua.26781openalex-snapshot
A theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NOX (X = 1, 2)
inferred← citeshttps://doi.org/10.1002/qua.27122openalex-snapshot
Excited states of aurocarbons: CASPT2 and CCSD (T) calculations of C2Au2 and C2Au4
inferred← citeshttps://doi.org/10.1002/qua.560510614openalex-snapshot
Some current problems in theoretical chemical physics to be solved
inferred← citeshttps://doi.org/10.1002/qua.560550203openalex-snapshot
The historical development of the electron correlation problem
inferred← citeshttps://doi.org/10.1002/qua.560550206openalex-snapshot
Second‐order intermediate Hamiltonian method: Pilot applications to vertical excitations in π‐electron systems
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