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physics.chem-ph2021★ 22 cited
Mass-independent analysis of the stable isotopologues of gas-phase titanium monoxide -- TiO
Alexander A. Breier, Björn Waßmuth, Guido W. Fuchs +2
More than 130 pure rotational transitions of TiO, TiO, TiO, TiO, TiO, and TiO are recorded using a high-resolution mm-wave superson…
physics.chem-ph2021
A Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals
Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
In this contribution, we present the implementation of a second-order CASSCF algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The a…