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Journal Articles

Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules

Marcos Casanova-Páez, Frank Neese

J. Chem. Phys. 161, 144120 (2024)

https://doi.org/10.1063/5.0234225

Published: October 2024

View article titled, Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules

Journal Articles

Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes

Rami Shafei, Ai Hamano, Christophe Gourlaouen, Dimitrios Maganas, Keiko Takano, Chantal Daniel, Frank Neese

J. Chem. Phys. 159, 084102 (2023)

https://doi.org/10.1063/5.0153742

Published: August 2023

View article titled, Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes

Includes: Supplementary data

Journal Articles

Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules

Zikuan Wang, Frank Neese

J. Chem. Phys. 158, 184102 (2023)

https://doi.org/10.1063/5.0141686

Published: May 2023

View article titled, Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules

Includes: Supplementary data

Journal Articles

Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics

Nicolás Foglia, Bernardo De Souza, Dimitrios Maganas, Frank Neese

J. Chem. Phys. 158, 154108 (2023)

https://doi.org/10.1063/5.0144845

Published: April 2023

View article titled, Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics

Includes: Supplementary data

Journal Articles

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, Ute Becker, Edward F. Valeev, Frank Neese

J. Chem. Phys. 158, 124120 (2023)

https://doi.org/10.1063/5.0144260

Published: March 2023

View article titled, SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

Includes: Supplementary data

Journal Articles

Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Nicolás O. Foglia, Dimitrios Maganas, Frank Neese

J. Chem. Phys. 157, 084120 (2022)

https://doi.org/10.1063/5.0094709

Published: August 2022

View article titled, Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Includes: Supplementary data

Journal Articles

Theoretical analysis of the long-distance limit of NMR chemical shieldings

Lucas Lang, Enrico Ravera, Giacomo Parigi, Claudio Luchinat, Frank Neese

J. Chem. Phys. 156, 154115 (2022)

https://doi.org/10.1063/5.0088162

Published: April 2022

View article titled, Theoretical analysis of the long-distance limit of NMR chemical shieldings

Includes: Supplementary data

Journal Articles

An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices

Christian Kollmar, Kantharuban Sivalingam, Yang Guo, Frank Neese

J. Chem. Phys. 155, 234104 (2021)

https://doi.org/10.1063/5.0072129

Published: December 2021

View article titled, An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices

Includes: Supplementary data

Journal Articles

An improved chain of spheres for exchange algorithm

Benjamin Helmich-Paris, Bernardo de Souza, Frank Neese, Róbert Izsák

J. Chem. Phys. 155, 104109 (2021)

https://doi.org/10.1063/5.0058766

Published: September 2021

View article titled, An improved chain of spheres for exchange algorithm

Includes: Supplementary data

Journal Articles

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

Yang Guo, Kantharuban Sivalingam, Frank Neese

J. Chem. Phys. 154, 214111 (2021)

https://doi.org/10.1063/5.0051211

Published: June 2021

View article titled, Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

Includes: Supplementary data

Journal Articles

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation

Yang Guo, Kantharuban Sivalingam, Christian Kollmar, Frank Neese

J. Chem. Phys. 154, 214113 (2021)

https://doi.org/10.1063/5.0051218

Published: June 2021

View article titled, Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation

Includes: Supplementary data

Journal Articles

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

Georgi L. Stoychev, Alexander A. Auer, Jürgen Gauss, Frank Neese

J. Chem. Phys. 154, 164110 (2021)

https://doi.org/10.1063/5.0047125

Published: April 2021

View article titled, DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

Includes: Supplementary data

Journal Articles

⁵⁷Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, Frank Neese

J. Chem. Phys. 153, 204101 (2020)

https://doi.org/10.1063/5.0022215

Published: November 2020

View article titled, 57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

Includes: Supplementary data

Journal Articles

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Ashutosh Kumar, Frank Neese, Edward F. Valeev

J. Chem. Phys. 153, 094105 (2020)

https://doi.org/10.1063/5.0012753

Published: September 2020

View article titled, Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Includes: Supplementary data

Journal Articles

Erratum: “An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory” [J. Chem. Phys. 152, 214110 (2020)]

Christian Kollmar, Kantharuban Sivalingam, Frank Neese

J. Chem. Phys. 153, 019901 (2020)

https://doi.org/10.1063/5.0017762

Published: July 2020

View article titled, Erratum: “An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory” [J. Chem. Phys. 152, 214110 (2020)]

Journal Articles

The ORCA quantum chemistry program package

Frank Neese, Frank Wennmohs, Ute Becker, Christoph Riplinger

J. Chem. Phys. 152, 224108 (2020)

https://doi.org/10.1063/5.0004608

Published: June 2020

View article titled, The ORCA quantum chemistry program package

Journal Articles

An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory

Christian Kollmar, Kantharuban Sivalingam, Frank Neese

J. Chem. Phys. 152, 214110 (2020)

https://doi.org/10.1063/5.0010019

Published: June 2020

View article titled, An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory

Includes: Supplementary data

Journal Articles

The first microsolvation step for furans: New experiments and benchmarking strategies

J. Chem. Phys. 152, 164303 (2020)

https://doi.org/10.1063/5.0004465

Published: April 2020

View article titled, The first microsolvation step for furans: New experiments and benchmarking strategies

Includes: Supplementary data

Journal Articles

Mechanism of L_2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V^(IV)/V^(III) complexes

Dimitrios Maganas, Joanna K. Kowalska, Casey Van Stappen, Serena DeBeer, Frank Neese

J. Chem. Phys. 152, 114107 (2020)

https://doi.org/10.1063/1.5129029

Published: March 2020

View article titled, Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V(IV)/V(III) complexes

Includes: Supplementary data

Journal Articles

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T_/T)]

Yang Guo, Christoph Riplinger, Dimitrios G. Liakos, Ute Becker, Masaaki Saitow, Frank Neese

J. Chem. Phys. 152, 024116 (2020)

https://doi.org/10.1063/1.5127550

Published: January 2020

View article titled, Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)]

Includes: Supplementary data

NARROW

Topics

Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules

Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes

Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules

Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Theoretical analysis of the long-distance limit of NMR chemical shieldings

An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices

An improved chain of spheres for exchange algorithm

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

⁵⁷Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Erratum: “An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory” [J. Chem. Phys. 152, 214110 (2020)]

The ORCA quantum chemistry program package

An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory

The first microsolvation step for furans: New experiments and benchmarking strategies

Mechanism of L_2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V^(IV)/V^(III) complexes

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T_/T)]

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