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DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
Georgi L. Stoychev, Alexander A. Auer, Jürgen Gauß, Frank Neese (2021). DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics, 154(16), DOI: 10.1063/5.0047125.
Article170 days agoCalculation of Electronic<i>g</i>-Tensors using Coupled Cluster Theory
Jürgen Gauß, Mihály Kállay, Frank Neese (2009). Calculation of Electronic<i>g</i>-Tensors using Coupled Cluster Theory. The Journal of Physical Chemistry A, 113(43), pp. 11541-11549, DOI: 10.1021/jp9028535.
Article170 days ago