Diptarka Hait
Title
Cited by
Cited by
Year
How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values.
D Hait, M Head-Gordon
Journal of chemical theory and computation 14 (4), 1969-1981, 2018
1012018
Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach
D Hait, T Zhu, DP McMahon, T Van Voorhis
Journal of chemical theory and computation 12 (7), 3353-3359, 2016
522016
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
D Hait, M Head-Gordon
Physical Chemistry Chemical Physics 20 (30), 19800-19810, 2018
462018
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
NM Tubman, CD Freeman, DS Levine, D Hait, M Head-Gordon, ...
Journal of Chemical Theory and Computation 16 (4), 2139-2159, 2020
442020
Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory
D Hait, M Head-Gordon
Journal of Chemical Theory and Computation 16 (3), 1699-1710, 2020
382020
Delocalization Errors in Density Functional Theory are Essentially Quadratic in Fractional Occupation Number
D Hait, M Head-Gordon
The journal of physical chemistry letters 9 (21), 6280-6288, 2018
362018
The ground state electronic energy of benzene
JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ...
The Journal of Physical Chemistry Letters 11 (20), 8922-8929, 2020
322020
CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method
DS Levine, D Hait, NM Tubman, S Lehtola, KB Whaley, M Head-Gordon
Journal of Chemical Theory and Computation 16 (4), 2340-2354, 2020
322020
Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach
D Hait, M Head-Gordon
The Journal of Physical Chemistry Letters 11 (3), 775-786, 2020
292020
An efficient deterministic perturbation theory for selected configuration interaction methods
NM Tubman, DS Levine, D Hait, M Head-Gordon, KB Whaley
arXiv preprint arXiv:1808.02049, 2018
212018
What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds
D Hait, NM Tubman, DS Levine, KB Whaley, M Head-Gordon
Journal of chemical theory and computation 15 (10), 5370-5385, 2019
192019
Chemoenzymatic platform for synthesis of chiral organofluorines based on type II aldolases
J Fang, D Hait, M Head‐Gordon, MCY Chang
Angewandte Chemie 131 (34), 11967-11971, 2019
192019
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2
D Hait, A Rettig, M Head-Gordon
The Journal of Chemical Physics 150 (9), 094115, 2019
172019
Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association …
D Hait, M Head-Gordon
The Journal of Chemical Physics 148 (17), 171102, 2018
172018
Condensed phase electron transfer beyond the Condon approximation
MG Mavros, D Hait, T Van Voorhis
The Journal of Chemical Physics 145 (21), 214105, 2016
162016
Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices
NM Tubman, C Mejuto-Zaera, JM Epstein, D Hait, DS Levine, W Huggins, ...
arXiv preprint arXiv:1809.05523, 2018
152018
Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations
D Hait, A Rettig, M Head-Gordon
Physical Chemistry Chemical Physics 21 (39), 21761-21775, 2019
132019
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
D Hait, EA Haugen, Z Yang, KJ Oosterbaan, SR Leone, M Head-Gordon
The Journal of Chemical Physics 153 (13), 134108, 2020
112020
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states
KJ Oosterbaan, AF White, D Hait, M Head-Gordon
Physical Chemistry Chemical Physics 22 (15), 8182-8192, 2020
112020
Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals
A Rettig, D Hait, LW Bertels, M Head-Gordon
Journal of chemical theory and computation 16 (12), 7473-7489, 2020
52020
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Articles 1–20