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Non-orthogonal configuration interaction allows for a more intuitive interpretation in terms of molecular states with strict adiabatic character. While the orbital relaxation of individual states that leads to non-orthogonality can reduce the wavefunction expansion compared to orthogonal approaches, NOCI remains a computationally expensive method. But the ...


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To start with, we do have: LUCIA, a Correlation Program, 2019, developed by Kähler and Olsen. Nonorthogonal internally contracted multi-configurational perturbation theory and Dynamic correlation for nonorthogonal reference states. Q-CHEM. GronOR: Massively parallel and GPU- accelerated non-orthogonal configuration interaction for large molecular systems. ...


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