A spin-conserving natural orbital functional for multiplets is introduced and shown to reproduce transition-metal ionization potentials with a mean absolute error of 6.5 kcal/mol.
Piris, in Many-body approaches at different scales: a tribute to N
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2019 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Natural orbital functional for multiplets
A spin-conserving natural orbital functional for multiplets is introduced and shown to reproduce transition-metal ionization potentials with a mean absolute error of 6.5 kcal/mol.