1-20 of 1361
Complete-active space self-consistent field
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets

Available to Purchase
Zhebin Guan, Hong Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224111 (2025)
https://doi.org/10.1063/5.0269968
Published: June 2025
View articletitled, Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets
Open the PDF for Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets in another window
Journal Articles

Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection

Available to Purchase
Tengwei Chen, Huihui Deng, Wei Wu, Zhenhua Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214306 (2025)
https://doi.org/10.1063/5.0271184
Published: June 2025
View articletitled, Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection
Open the PDF for Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection in another window
Journal Articles

Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds

Available to Purchase
Sangmin Jeong, Eunji Park, Joonghan Kim, Kyung Hwan Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194301 (2025)
https://doi.org/10.1063/5.0256292
Published: May 2025
View articletitled, Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds
Open the PDF for Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds in another window
Journal Articles

Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation

Available to Purchase
Qi Song, Junfeng Wu, Wenli Zou, Yibo Lei, Bingbing Suo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154304 (2025)
https://doi.org/10.1063/5.0258546
Published: April 2025
View articletitled, Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation
Open the PDF for Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation in another window
Journal Articles

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference

Open Access
Yang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144110 (2025)
https://doi.org/10.1063/5.0262473
Published: April 2025
View articletitled, Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference
Open the PDF for Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference in another window
Journal Articles

How many distinct and reliable multireference diagnostics are there?

Editor’s PickAvailable to Purchase
Xiang Xu, Luis Soriano-Agueda, Xabier López, Eloy Ramos-Cordoba, Eduard Matito
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124102 (2025)
https://doi.org/10.1063/5.0250636
Published: March 2025
View articletitled, How many distinct and reliable multireference diagnostics are there?
Open the PDF for How many distinct and reliable multireference diagnostics are there? in another window
Journal Articles

Local hybrid alternatives to the orbital density approximation reduce the orbital dependence of self-interaction corrected DFT and the overbinding of DFT-corrected correlated wavefunctions

Available to Purchase
Benjamin G. Janesko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114113 (2025)
https://doi.org/10.1063/5.0251759
Published: March 2025
View articletitled, Local hybrid alternatives to the orbital density approximation reduce the orbital dependence of self-interaction corrected DFT and the overbinding of DFT-corrected correlated wavefunctions
Open the PDF for Local hybrid alternatives to the orbital density approximation reduce the orbital dependence of self-interaction corrected DFT and the overbinding of DFT-corrected correlated wavefunctions in another window
Journal Articles

Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations

Available to Purchase
Zihui Song, Jonathan S. Bersson, Lee M. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104107 (2025)
https://doi.org/10.1063/5.0253224
Published: March 2025
View articletitled, Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations
Open the PDF for Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations in another window
Journal Articles

Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation

Available to Purchase
Jincheng Yu, Jiachen Li, Tianyu Zhu, Weitao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094101 (2025)
https://doi.org/10.1063/5.0251418
Published: March 2025
View articletitled, Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation
Open the PDF for Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation in another window
Journal Articles

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl−, Br−, I−

Available to Purchase
Mrittika Roy, Nathan J. DeYonker, Ranganathan Gopalakrishnan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094104 (2025)
https://doi.org/10.1063/5.0250048
Published: March 2025
View articletitled, Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl−, Br−, I−
Open the PDF for Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl−, Br−, I− in another window
Journal Articles

Time-resolved vibronic spectra with nuclear–electronic orbital time-dependent configuration interaction

Available to Purchase
Scott M. Garner, Shiv Upadhyay, Xiaosong Li, Sharon Hammes-Schiffer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044108 (2025)
https://doi.org/10.1063/5.0243394
Published: January 2025
View articletitled, Time-resolved vibronic spectra with nuclear–electronic orbital time-dependent configuration interaction
Open the PDF for Time-resolved vibronic spectra with nuclear–electronic orbital time-dependent configuration interaction in another window
Journal Articles

Hydroxysilylene (HSi–OH) in the gas phase

Available to Purchase
Tyler J. Herman, Fumie X. Sunahori, Tony C. Smith, Dennis J. Clouthier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044301 (2025)
https://doi.org/10.1063/5.0249684
Published: January 2025
View articletitled, Hydroxysilylene (HSi–OH) in the gas phase
Open the PDF for Hydroxysilylene (HSi–OH) in the gas phase in another window
Journal Articles

Excited electronic states of Na2 and K2: The potential for long-lived “reservoir” states leading to collision induced population inversions

Available to Purchase
João Gabriel Farias Romeu, James L. Gole, David A. Dixon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044302 (2025)
https://doi.org/10.1063/5.0239463
Published: January 2025
View articletitled, Excited electronic states of Na2 and K2: The potential for long-lived “reservoir” states leading to collision induced population inversions
Open the PDF for Excited electronic states of Na2 and K2: The potential for long-lived “reservoir” states leading to collision induced population inversions in another window
Journal Articles

Multiconfigurational short-range on-top pair-density functional theory

Available to Purchase
Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen, Erik Donovan Hedegård
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034104 (2025)
https://doi.org/10.1063/5.0234346
Published: January 2025
View articletitled, Multiconfigurational short-range on-top pair-density functional theory
Open the PDF for Multiconfigurational short-range on-top pair-density functional theory in another window
Journal Articles

Double configuration interaction singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation

Open Access
Takashi Tsuchimochi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 241102 (2024)
https://doi.org/10.1063/5.0243710
Published: December 2024
View articletitled, Double configuration interaction singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation
Open the PDF for Double configuration interaction singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation in another window
Journal Articles

Photodissociation of the CH2Cl radical: A high-level ab initio study

Open Access
F. Charfeddine, O. Yazidi, A. Zanchet, L. Bañares, A. García-Vela
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234304 (2024)
https://doi.org/10.1063/5.0243800
Published: December 2024
View articletitled, Photodissociation of the CH2Cl radical: A high-level ab initio study
Open the PDF for Photodissociation of the CH2Cl radical: A high-level ab initio study in another window
Journal Articles

Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems

Open Access
Souvik Mitra, Clara Zens, Stephan Kupfer, Diddo Diddens
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214106 (2024)
https://doi.org/10.1063/5.0221802
Published: December 2024
View articletitled, Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems
Open the PDF for Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems in another window
Journal Articles

Efficient and scalable wave function compression using corner hierarchical matrices

Available to Purchase
Kenneth O. Berard, Hongji Gao, Alexander Teplukhin, Xiangmin Jiao, Benjamin G. Levine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204106 (2024)
https://doi.org/10.1063/5.0231409
Published: November 2024
View articletitled, Efficient and scalable wave function compression using corner hierarchical matrices
Open the PDF for Efficient and scalable wave function compression using corner hierarchical matrices in another window
Journal Articles

Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. I. Wavefunction-based methods

Available to Purchase
Shamik Chanda, Sangita Sen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174117 (2024)
https://doi.org/10.1063/5.0225537
Published: November 2024
View articletitled, Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. I. Wavefunction-based methods
Open the PDF for Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. I. Wavefunction-based methods in another window
Journal Articles

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Available to Purchase
Yuanheng Wang, Diptarka Hait, K. Grace Johnson, O. Jonathan Fajen, Juncheng Harry Zhang, Rubén D. Guerrero, Todd J. Martínez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174118 (2024)
https://doi.org/10.1063/5.0233523
Published: November 2024
View articletitled, Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications
Open the PDF for Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications in another window