Publications (partial selection)
| 2019 | Dipayan Datta, Jürgen Gauss: Accurate prediction of hyperfine coupling tensors for main group elements using a unitary group based rigorously spin-adapted coupled-cluster theory. In: Journal of Chemical Theory and Computation, 2019, 1572-1592 |
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| 2015 | Dipayan Datta, Jürgen Gauss: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme. In: The Journal of Chemical Physics, Communication, 2015, 011101-1-5 |
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| 2014 | Dipayan Datta,
Jürgen Gauss: Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties. In: The Journal of Chemical Physics , 2014, 104102-1-12 |
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| 2013 | Dipayan Datta, Jürgen Gauss: A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches. In: Journal of Chemical Theory and Computation, 2013, 2639-2653 |
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