Removing the Deadwood from DFT/MRCI Wave Functions: The p‑DFT/MRCI Method (English)
- New search for: Neville, Simon P.
- Further information on Neville, Simon P.:
- https://orcid.org/0000-0001-8134-1883
- New search for: Schuurman, Michael S.
- New search for: Neville, Simon P.
- Further information on Neville, Simon P.:
- https://orcid.org/0000-0001-8134-1883
- New search for: Schuurman, Michael S.
In:
Journal of Chemical Theory and Computation
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17
, 12
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7657-7665
;
2021
- Article (Journal) / Electronic Resource
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Title:Removing the Deadwood from DFT/MRCI Wave Functions: The p‑DFT/MRCI Method
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Additional title:J. Chem. Theory Comput.
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Contributors:Neville, Simon P. ( author ) / Schuurman, Michael S. ( author )
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Published in:Journal of Chemical Theory and Computation ; 17, 12 ; 7657-7665
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Publisher:
- New search for: American Chemical Society
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Publication date:2021-12-14
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 17, Issue 12
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 7313
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Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in RubreneDettmann, Makena A. / Cavalcante, Lucas S. R. / Magdaleno, Corina / Masalkovaitė, Karina / Vong, Daniel / Dull, Jordan T. / Rand, Barry P. / Daemen, Luke L. / Goldman, Nir / Faller, Roland et al. | 2021
- 7321
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Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic DynamicsAlbareda, Guillermo / Lively, Kevin / Sato, Shunsuke A. / Kelly, Aaron / Rubio, Angel et al. | 2021
- 7341
-
Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD)Heindel, Joseph P. / Xantheas, Sotiris S. et al. | 2021
- 7353
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Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H2 +Witzorky, Christoph / Paramonov, Guennaddi / Bouakline, Foudhil / Jaquet, Ralph / Saalfrank, Peter / Klamroth, Tillmann et al. | 2021
- 7366
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Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing UnitsBen-Shalom, Ido Y. / Lin, Charles / Radak, Brian K. / Sherman, Woody / Gilson, Michael K. et al. | 2021
- 7373
-
Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical FrameworkGil, Eduarda Sangiogo / Granucci, Giovanni / Persico, Maurizio et al. | 2021
- 7384
-
Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding HamiltonianUratani, Hiroki / Nakai, Hiromi et al. | 2021
- 7397
-
Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a VacuumCelný, David / Klíma, Martin / Kolafa, Jiří et al. | 2021
- 7406
-
Robust Pipek–Mezey Orbital Localization in Periodic SolidsClement, Marjory C. / Wang, Xiao / Valeev, Edward F. et al. | 2021
- 7416
-
Linear-Scaling Implementation of Multilevel Hartree–Fock TheoryGoletto, Linda / Kjønstad, Eirik F. / Folkestad, Sarai D. / Høyvik, Ida-Marie / Koch, Henrik et al. | 2021
- 7428
-
A Core–Valence Separated Similarity Transformed EOM-CCSD Method for Core-Excitation SpectraRanga, Santosh / Dutta, Achintya Kumar et al. | 2021
- 7447
-
Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional TheoryAndrade, Xavier / Pemmaraju, Chaitanya Das / Kartsev, Alexey / Xiao, Jun / Lindenberg, Aaron / Rajpurohit, Sangeeta / Tan, Liang Z. / Ogitsu, Tadashi / Correa, Alfredo A. et al. | 2021
- 7468
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Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed SystemsYang, Han / Govoni, Marco / Kundu, Arpan / Galli, Giulia et al. | 2021
- 7477
-
Simplified State Interaction for Matrix Product State Wave FunctionsFreitag, Leon / Baiardi, Alberto / Knecht, Stefan / González, Leticia et al. | 2021
- 7486
-
Faster Self-Consistent Field (SCF) Calculations on GPU ClustersBarca, Giuseppe M. J. / Alkan, Melisa / Galvez-Vallejo, Jorge L. / Poole, David L. / Rendell, Alistair P. / Gordon, Mark S. et al. | 2021
- 7504
-
Scalable Molecular GW Calculations: Valence and Core SpectraMejia-Rodriguez, Daniel / Kunitsa, Alexander / Aprà, Edoardo / Govind, Niranjan et al. | 2021
- 7518
-
Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic HydrocarbonsJeong, WooSeok / Gaggioli, Carlo Alberto / Gagliardi, Laura et al. | 2021
- 7531
-
Spin–Orbit Natural Transition Orbitals and Spin-Forbidden TransitionsFeng, Rulin / Yu, Xiaojuan / Autschbach, Jochen et al. | 2021
- 7545
-
iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active SpacesGuo, Yang / Zhang, Ning / Lei, Yibo / Liu, Wenjian et al. | 2021
- 7562
-
Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical OrbitalsRodríguez-Mayorga, Mauricio / Mitxelena, Ion / Bruneval, Fabien / Piris, Mario et al. | 2021
- 7575
-
Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic ConnectionBeran, Pavel / Matoušek, Mikuláš / Hapka, Michał / Pernal, Katarzyna / Veis, Libor et al. | 2021
- 7586
-
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional TheoryLykhin, Aleksandr O. / Truhlar, Donald G. / Gagliardi, Laura et al. | 2021
- 7602
-
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT MethodsSchattenberg, Caspar Jonas / Kaupp, Martin et al. | 2021
- 7622
-
Dynamical Self-energy Mapping (DSEM) for Creation of Sparse Hamiltonians Suitable for Quantum ComputingDhawan, Diksha / Metcalf, Mekena / Zgid, Dominika et al. | 2021
- 7632
-
Near-Exact CCSDT Energetics from Rank-Reduced Formalism Supplemented by Non-iterative CorrectionsLesiuk, Michał et al. | 2021
- 7648
-
State-Of-The-Art Computations of Vertical Electron Affinities with the Extended Koopmans’ Theorem Integrated with the CCSD(T) MethodErmiş, Betül / Ekinci, Emel / Bozkaya, Uğur et al. | 2021
- 7657
-
Removing the Deadwood from DFT/MRCI Wave Functions: The p‑DFT/MRCI MethodNeville, Simon P. / Schuurman, Michael S. et al. | 2021
- 7666
-
Analytic Energy Gradients for the Driven Similarity Renormalization Group Multireference Second-Order Perturbation TheoryWang, Shuhe / Li, Chenyang / Evangelista, Francesco A. et al. | 2021
- 7682
-
Doubly Polarized QM/MM with Machine Learning Chaperone PolarizabilityKim, Bryant / Shao, Yihan / Pu, Jingzhi et al. | 2021
- 7696
-
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSEKovács, Dávid Péter / Oord, Cas van der / Kucera, Jiri / Allen, Alice E. A. / Cole, Daniel J. / Ortner, Christoph / Csányi, Gábor et al. | 2021
- 7712
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On the Unexpected Accuracy of the M06L Functional in the Calculation of 1 J FC Spin–Spin Coupling ConstantsGiovanetti, Marinella de / Bitencourt, Luis Felipe Ferraz / Cormanich, Rodrigo / Sauer, Stephan P. A. et al. | 2021
- 7724
-
Accurate 57Fe Mössbauer Parameters from General Gaussian Basis SetsComas-Vilà, Gerard / Salvador, Pedro et al. | 2021
- 7732
-
Hitting the Trifecta: How to Simultaneously Push the Limits of Schrödinger Solution with Respect to System Size, Convergence Accuracy, and Number of Computed StatesSarka, János / Poirier, Bill et al. | 2021
- 7745
-
Symmetry Dilemma of Doubly Hybrid Density Functionals for Equilibrium Molecular Property CalculationsGu, Yonghao / Xu, Xin et al. | 2021
- 7753
-
Calculating Entropies of Large Molecules in Aqueous PhaseConquest, Oliver J. / Roman, Tanglaw / Marianov, Aleksei / Kochubei, Alena / Jiang, Yijao / Stampfl, Catherine et al. | 2021
- 7772
-
Interconversion of Specific and Equivalent Conductivity of Ions in Electrolyte Solution: Effects of High Ionic Valence and TemperatureFraenkel, Dan et al. | 2021
- 7789
-
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal EnsemblesKo, Hsin-Yu / Santra, Biswajit / DiStasio, Robert A. et al. | 2021
- 7814
-
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to PolymersTsubaki, Masashi / Mizoguchi, Teruyasu et al. | 2021
- 7822
-
Constructive Quantum Interference in Photochemical ReactionsKale, Sumit Suresh / Chen, Yong P. / Kais, Sabre et al. | 2021
- 7827
-
A Universal Force Field for Materials, Periodic GFN-FF: Implementation and ExaminationGale, Julian D. / LeBlanc, Luc M. / Spackman, Peter R. / Silvestri, Alessandro / Raiteri, Paolo et al. | 2021
- 7850
-
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell MembraneChen, Tongwei / Zhang, Yunhan / Li, Xuejin / Li, Chengxu / Lu, Teng / Xiao, Shiyan / Liang, Haojun et al. | 2021
- 7862
-
Diffusion Barriers for Carbon Monoxide on the Cu(001) Surface Using Many-Body Perturbation Theory and Various Density FunctionalsWei, Ziyang / Göltl, Florian / Sautet, Philippe et al. | 2021
- 7873
-
Sequential Voxel-Based Leaflet Segmentation of Complex Lipid MorphologiesBruininks, Bart M. H. / Thie, Albert S. / Souza, Paulo C. T. / Wassenaar, Tsjerk A. / Faraji, Shirin / Marrink, Siewert J. et al. | 2021
- 7886
-
Multiscale Model for Quantitative Prediction of Insulin Aggregation Nucleation KineticsMishra, Rit Pratik / Goel, Gaurav et al. | 2021
- 7899
-
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase InhibitorsZhao, Qianqian / Capelli, Riccardo / Carloni, Paolo / Lüscher, Bernhard / Li, Jinyu / Rossetti, Giulia et al. | 2021
- 7912
-
Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics SimulationsSadiq, S. Kashif / Muñiz Chicharro, Abraham / Friedrich, Patrick / Wade, Rebecca C. et al. | 2021
- 7930
-
GLIMPS: A Machine Learning Approach to Resolution Transformation for Multiscale ModelingLouison, Keverne A. / Dryden, Ian L. / Laughton, Charles A. et al. | 2021
- 7938
-
Gaussian-Accelerated Molecular Dynamics with the Weighted Ensemble Method: A Hybrid Method Improves Thermodynamic and Kinetic SamplingAhn, Surl-Hee / Ojha, Anupam A. / Amaro, Rommie E. / McCammon, J. Andrew et al. | 2021
- 7952
-
Potential of Mean Force for DNA Wrapping Around a Cationic NanoparticleBae, Sehui / Kim, Jun Soo et al. | 2021
- 7962
-
Dynamics-Based Peptide–MHC Binding Optimization by a Convolutional Variational Autoencoder: A Use-Case Model for CASTELOBell, David R. / Domeniconi, Giacomo / Yang, Chih-Chieh / Zhou, Ruhong / Zhang, Leili / Cong, Guojing et al. | 2021
- 7972
-
Differential Interactions between Human ACE2 and Spike RBD of SARS-CoV‑2 Variants of ConcernKim, Seonghan / Liu, Yi / Lei, Zewei / Dicker, Jeffrey / Cao, Yiwei / Zhang, X. Frank / Im, Wonpil et al. | 2021