https://www.selleckchem.com/pr....oducts/isoxazole-9-i
The previously proposed Ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of unitary coupled cluster amplitudes (OUDCT) is carefully examined. Formally, we elucidate the relationship between OUDCT and orbital-optimized unitary coupled cluster theory and show the existence of near-zero denominators in the stationarity conditions for both the exact and some approximate OUDCT methods. We implement methods of the OUDCT Ansatz rest
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