ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
Landau , author K
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
fields
physics.chem-ph 2verdicts
UNVERDICTED 2representative citing papers
FNO-CCSDTQ(5)Λ with NO cutoffs of 0.0025 or 0.001, plus naive extrapolation from {0.005, 0.0025}, offers a practical low-cost route to quintuple excitation contributions in thermochemistry.
citing papers explorer
-
Open-shell frozen natural orbital approach for quantum eigensolvers
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
-
FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
FNO-CCSDTQ(5)Λ with NO cutoffs of 0.0025 or 0.001, plus naive extrapolation from {0.005, 0.0025}, offers a practical low-cost route to quintuple excitation contributions in thermochemistry.