Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [2];  [3];  [4];  [2];  [2];  [2]
  1. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States; OSTI
  2. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States
  3. Schrodinger Inc., 120 West 45th Street, New York, New York 10036, United States
  4. Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, United States; Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, United States
+ Show Author Affiliations

Not provided.

Research Organization:
College of William and Mary, Williamsburg, VA (United States); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0001303; AC05-00OR22725
OSTI ID:
1801480
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 5 Vol. 16; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (97)

Metallophthalocyanines as triplet sensitizers for highly efficient photon upconversion based on sensitized triplet–triplet annihilation journal January 2016
Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N 2 reduction journal October 2018
Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl 6 journal July 2016
The thermochemical properties of gas‐phase transition metal ion complexes journal April 1982
On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules journal March 2019
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules journal February 2017
Photoionization study of Fe(CO)5 and Ni(CO)4 journal March 1970
A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects journal April 2015
A photoelectron-photoion coincidence study of iron pentacarbonyl journal October 1990
Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics journal December 2014
How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment? journal October 2017
Doping a Mott insulator: Physics of high-temperature superconductivity journal January 2006
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry journal April 2019
Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost journal December 2013
Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry journal June 2015
Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe journal November 2017
Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo journal May 2017
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections journal January 2011
Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals journal August 2017
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory journal April 2017
Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs journal January 2017
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation journal June 2016
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon journal January 1993
Thermochemical Investigations of Hydrated Nickel Dication Complexes by Threshold Collision-Induced Dissociation and Theory journal May 2017
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes journal March 2018
Nucleophilic water attack is not a possible mechanism for O–O bond formation in photosystem II journal April 2017
Natural triple excitations in local coupled cluster calculations with pair natural orbitals journal October 2013
Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory journal July 2016
Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes journal December 2011
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory journal January 2017
Spin-Unrestricted Self-Energy Embedding Theory journal July 2018
Explicitly correlated composite thermochemistry of transition metal species journal September 2013
Visible Light Photoredox Catalysis with Transition Metal Complexes: Applications in Organic Synthesis journal March 2013
The O 2 -Evolving Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X-ray Absorption Fine Structure (EXAFS), and Femtosecond X-ray Crystallography Data journal December 2016
How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir? journal August 2012
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy journal January 2014
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory journal March 2015
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n
journal May 2009
Ligand Effects in Organometallic Thermochemistry: The Sequential Bond Energies of Ni(CO)x+ and Ni(N2)x+ (x = 1-4) and Ni(NO)x+ (x = 1-3) journal May 1995
Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics journal March 2020
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis journal June 2006
Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory journal July 2013
Solvation of Transition Metal Ions by Water. Sequential Binding Energies of M+(H2O)x (x = 1-4) for M = Ti to Cu Determined by Collision-Induced Dissociation journal April 1994
Correlated electrons in high-temperature superconductors journal July 1994
Water-Nucleophilic Attack Mechanism for the Cu II (pyalk) 2 Water-Oxidation Catalyst journal July 2018
Quantitative Computational Thermochemistry of Transition Metal Species † journal November 2007
Metal–ligand interactions in drug design journal June 2018
Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry journal September 2012
Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory journal May 2018
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts journal October 2013
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets journal January 2001
The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure journal January 2017
Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions † journal January 2006
Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450: Application of the DBLOC Method journal December 2015
Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians journal February 2020
Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12] journal November 2018
Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods journal May 2015
Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems journal February 2016
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory journal January 2016
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
Mechanisms for CO Production from CO 2 Using Reduced Rhenium Tricarbonyl Catalysts journal March 2012
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
  • Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340
journal September 2017
Transition Metal Compounds book January 2014
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms journal May 2008
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units journal June 2018
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method journal May 2018
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3 d Transition Metals? journal April 2015
Exact two-component Hamiltonians revisited journal July 2009
The atomic states of nickel journal December 1988
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal July 2007
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes journal January 2019
Coupled-cluster theory in quantum chemistry journal February 2007
Cationic Noncovalent Interactions: Energetics and Periodic Trends journal March 2016
Low-lying Electronic States and Revised Thermochemistry of TiCl, TiCl 2 , and TiCl 3 journal January 2009
Sequential bond energies of iron carbonyl Fe(CO)x+ (x = 1-5): systematic effects on collision-induced dissociation measurements journal November 1991
Singlet–Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo journal August 2019
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts journal June 2013
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions journal December 2010
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions journal January 2017
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
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 journal August 2019
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn journal August 2005
Gas-Phase Metal Ion Ligation:  Collision-Induced Dissociation of Fe(N 2 ) x + ( x = 1−5) and Fe(CH 2 O) x + ( x = 1−4) journal March 1997
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)] journal January 2018
Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works journal January 2017
Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants journal April 2003
Comprehensive Handbook of Chemical Bond Energies book March 2007
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions journal March 2018
The ORCA program system: The ORCA program system journal June 2011
Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory journal April 1992
Sequential Bond Dissociation Energies of M + (NH 3 ) x ( x = 1−4) for M = Ti−Cu journal April 1998
Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds journal August 2013
Interaction of H2 and Prototypical Solvent Molecules with Cr(CO)5 in the Gas Phase journal August 1994
On the accuracy of density functional theory in transition metal chemistry journal January 2006

Similar Records

Related Subjects

Chemistry
Physics