ERD

Periodic Reporting for period 2 - PTEROSOR (PT-symmetric electronic structure theory)

Project: PTEROSOR

Updated at: 27-05-2024

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Project acronym PTEROSOR

Spin-Conserved and Spin-Flip Optical Excitations From the Bethe-Salpeter Equation Formalism

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Dynamical Kernels for Optical Excitations

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Potential Energy Surfaces without Unphysical Discontinuities: The Coulomb Hole Plus Screened Exchange Approach.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Excited States From State Specific Orbital Optimized Pair Coupled Cluster

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Static and Dynamic Bethe-Salpeter Equations in the $T$-Matrix Approximation

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Ground-and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Accurate full configuration interaction correlation energy estimates for five- and six-membered rings.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Variations of the Hartree–Fock fractional-spin error for one electron

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

The performance of CIPSI on the ground state electronic energy of benzene.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

State-Specific Configuration Interaction for Excited States

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Benchmarking CASPT3 Vertical Excitation Energies

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Reference Energies for Intramolecular Charge-Transfer Excitations

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Dynamical correction to the Bethe-Salpeter equation beyond the plasmon-pole approximation.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Scrutinizing GW-Based Methods Using the Hubbard Dimer.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

How accurate are EOM-CC4 vertical excitation energies?

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

QUESTDB: a database of highly-accurate excitation energies for the electronic structure community

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Unphysical Discontinuities, Intruder States and Regularization in GW Methods

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Reference Energies for Cyclobutadiene: Automerization and Excited States

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Spin-adapted selected configuration interaction in a determinant basis

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

The Bethe-Salpeter Equation Formalism: From Physics to Chemistry.

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Variational coupled cluster for ground and excited states

Project: PTEROSOR

Updated at: 27-04-2024

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Project acronym PTEROSOR

Resources

Selected filters:

Periodic Reporting for period 2 - PTEROSOR (PT-symmetric electronic structure theory)

Spin-Conserved and Spin-Flip Optical Excitations From the Bethe-Salpeter Equation Formalism

Dynamical Kernels for Optical Excitations

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Potential Energy Surfaces without Unphysical Discontinuities: The Coulomb Hole Plus Screened Exchange Approach.

Excited States From State Specific Orbital Optimized Pair Coupled Cluster

Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree

Static and Dynamic Bethe-Salpeter Equations in the $T$-Matrix Approximation

Ground-and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality

Accurate full configuration interaction correlation energy estimates for five- and six-membered rings.

Variations of the Hartree–Fock fractional-spin error for one electron

Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them

The performance of CIPSI on the ground state electronic energy of benzene.

State-Specific Configuration Interaction for Excited States

Benchmarking CASPT3 Vertical Excitation Energies

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments.

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems.

Reference Energies for Intramolecular Charge-Transfer Excitations

Dynamical correction to the Bethe-Salpeter equation beyond the plasmon-pole approximation.

Scrutinizing GW-Based Methods Using the Hubbard Dimer.

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

How accurate are EOM-CC4 vertical excitation energies?

QUESTDB: a database of highly-accurate excitation energies for the electronic structure community

Unphysical Discontinuities, Intruder States and Regularization in GW Methods

A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4

Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies.

Reference Energies for Cyclobutadiene: Automerization and Excited States

Spin-adapted selected configuration interaction in a determinant basis

The Bethe-Salpeter Equation Formalism: From Physics to Chemistry.

Variational coupled cluster for ground and excited states