Mark R. Hoffmann
University of North Dakota
10 Papers
48 Citations
Mark R. Hoffmann is an academic researcher from University of North Dakota. The author has contributed to research in topics: Wave function & Excited state. The author has an hindex of 5, co-authored 10 publications.
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Papers
Quantum algorithm for obtaining the energy spectrum of molecular systems
TL;DR: In this paper, the authors presented a quantum algorithm to obtain the energy spectrum of molecular systems based on the multiconfigurational self-consistent field (MCSCF) wave function.
Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems
TL;DR: A quantum algorithm to obtain the energy spectrum of molecular systems based on the multiconfigurational self-consistent field (MCSCF) wave function is presented and it is shown that a small increase of the MCSCF space can dramatically increase the success probability of the quantum algorithm, even in regions of the potential energy surface that are far from the equilibrium geometry.
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Lagrangian approach for geometrical derivatives and nonadiabatic coupling terms in MRCISD
TL;DR: In this paper, a new formulation for multireference configuration interaction method with single and double excitations (MRCISD), energy gradients and nonadiabatic coupling terms based on a Lagrangian approach is suggested and the gradients demonstrated to be accurate with calculations on several molecules.
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On the inclusion of triple and quadruple electron excitations into MRCISD for multiple states
TL;DR: In this paper, a formally exact partitioning of the MRCISDTQ Hamiltonian for multiple electronic states to form a Hermitian effective Hamiltonian of the dimension of the mRCISD space is presented.
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Multireference generalized Van Vleck perturbation theory (GVVPT2) study of the NCO + HCNO reaction: insight into intermediates.
TL;DR: Large scale GVVPT2 calculations, with 25 active orbitals, demonstrate that the electronic structures of the ground states of all eight previously identified plausible doublet spin intermediates of this reaction are substantially multiconfigurational with maximum configuration amplitudes not larger than 0.87.
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