Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
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physics.chem-ph 4representative 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
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On the existence of distinct equilibrium configurations under orienting external electric fields
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
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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.
- A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
- Toward an affordable density-based measure for the quality of a coupled cluster calculation