Double electron-attachment equation-of-motion coupled-cluster methods with up to 4-particle–2-hole excitations: improved implementation and application to singlet–triplet gaps in ortho-, meta-, and para-benzyne isomers

Jun Shen,Piotr Piecuch

Double electron-attachment equation-of-motion coupled-cluster methods with up to 4-particle–2-hole excitations: improved implementation and application to singlet–triplet gaps in ortho-, meta-, and para-benzyne isomers

2021

Jun Shen
Piotr Piecuch

Efficient new codes enabling double electron-attachment equation-of-motion coupled-cluster (DEA-EOMCC) calculations with up to 4-particle–2-hole (4p-2h) excitations, treated with active orbitals, h...

Keywords:

Atomic orbital
Aryne
Coupled cluster
Equations of motion
Singlet state
Physics
Molecular physics
electron attachment
Particle

Correction
Source
Cite
Save
Machine Reading By IdeaReader

104

References

Citations