M
Marcel Nooijen
Researcher at University of Waterloo
Publications - 113
Citations - 7092
Marcel Nooijen is an academic researcher from University of Waterloo. The author has contributed to research in topics: Coupled cluster & Excited state. The author has an hindex of 50, co-authored 112 publications receiving 6577 citations. Previous affiliations of Marcel Nooijen include Florida State University & University of Florida.
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Equation of motion coupled cluster method for electron attachment
TL;DR: The electron attachment equation of motion coupled cluster (EA•EOMCC) method is derived in this paper, which enables determination of the various bound states of an (N+1)-electron system and the corresponding energy eigenvalues relative to the energy of an N•electron CCSD reference state.
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Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons
TL;DR: The similarity transformed equation-of-motion coupled-cluster (STEOM-CC) method is presented in full detail in this paper, where the dependence on the choice of active space in STEOM is addressed and criteria for the selection of the active space are given.
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A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory
TL;DR: In this paper, the similarity transformed equation-of-motion coupled-cluster method (STEOM-CC) was applied to calculate excited states, and the accuracy of STEOM was shown to be comparable to current state of the art methods like equation of motion coupled clustering theory and CASPT2.
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Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin–spin coupling constants
TL;DR: In this article, the effects of the quadratic contribution, of the atomic basis set employed, and of electron correlation on NMR spin-spin coupling constant calculations using EOM-CCSD methods are investigated for a selected set of difficult molecules, notably CH3F, B2H6, CH3CN, C2H4, and CH3NH2.
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Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models
Gerald Baumgartner,Alexander A. Auer,David E. Bernholdt,Alina Bibireata,Venkatesh Choppella,Daniel Cociorva,Xiaoyang Gao,Robert W. Harrison,So Hirata,Sriram Krishnamoorthy,Sandhya Krishnan,Chi-Chung Lam,Qingda Lu,Marcel Nooijen,Russell M. Pitzer,J. Ramanujam,P. Sadayappan,A. Sibiryakov +17 more
TL;DR: This paper provides an overview of a program synthesis system for a class of quantum chemistry computations, expressible as a set of tensor contractions and arise in electronic structure modeling.