An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets
Carbone, Johanna P; Cheng, Lan; Myhre, Rolf Heilemann; Matthews, Devin A; Koch, Henrik; Coriani, Sonia
Journal article, Peer reviewed
Accepted version
![Thumbnail](/ntnu-xmlui/bitstream/handle/11250/2638618/1908.03635.pdf.jpg?sequence=6&isAllowed=y)
Åpne
Permanent lenke
http://hdl.handle.net/11250/2638618Utgivelsesdato
2019Metadata
Vis full innførselSamlinger
- Institutt for kjemi [1397]
- Publikasjoner fra CRIStin - NTNU [38294]
Sammendrag
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3, and CCSDT in computing selected Oxygen, Carbon, and Nitrogen K-edge (vertical) core excitation and ionization energies within a core-valence separated scheme in the molecules water, ammonia, and carbon monoxide. Complete basis set limits for the excitation energies have been estimated via different basis set extrapolation schemes. The importance of scalar relativistic effects has been established within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e).