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physics.chem-ph2021
Third-order many-body expansion of OSV-MP2 wavefunction for low-order scaling analytical gradient computation
Qiujiang Liang, Jun Yang
We present a many-body expansion (MBE) formulation and implementation for efficient computation of analytical energy gradients from OSV-MP2 theory based on our earlier work (Zhou e…
physics.chem-ph2021★ 3 cited
Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization
Ziyong Chen, Jun Yang
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-O…