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physics.chem-ph2026
Use of Cholesky decomposition in the CFOUR program package
Jürgen Gauss, Simon Blaschke, Sophia Burger +10
An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding…
physics.chem-ph2026
Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians
Xubo Wang, Sen Wang, Yixuan Wu +1
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, here…