Supplemental material
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 110, 2012 - Issue 19-20: Special Issue in Honour of Peter R. Taylor
Reprints and Corporate Permissions
Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?
To request a reprint or corporate permissions for this article, please click on the relevant link below:
Academic Permissions
Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?
Obtain permissions instantly via Rightslink by clicking on the button below:
If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.
Related Research Data
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
Source:
American Chemical Society (ACS)
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
Source:
AIP Publishing
Density functionals with broad applicability in chemistry.
Source:
American Chemical Society (ACS)
A new parametrization of exchange–correlation generalized gradient approximation functionals
Source:
AIP Publishing
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Source:
Informa UK Limited
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Source:
American Physical Society (APS)
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Source:
American Chemical Society (ACS)
Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.
Source:
American Physical Society (APS)
A New Mixing of Hartree-Fock and Local Density-Functional Theories
Source:
AIP Publishing
Integral approximations for LCAO-SCF calculations
Source:
Elsevier BV
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
Source:
AIP Publishing
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
Source:
AIP Publishing
Optimized density functionals from the extended G2 test set
Source:
AIP Publishing
Simplified CCSD(T)-F12 methods: Theory and benchmarks
Source:
AIP Publishing
Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study.
Source:
Royal Society of Chemistry (RSC)
Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques
Source:
Informa UK Limited
Development and assessment of new exchange-correlation functionals
Source:
AIP Publishing
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
Source:
Elsevier BV
Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics.
Source:
American Chemical Society (ACS)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
Source:
AIP Publishing
Optimal diffuse augmented atomic basis sets for extrapolation of the correlation energy
Source:
Wiley
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
Source:
American Chemical Society (ACS)
Initiation of explicitly correlated Slater-type geminal theory
Source:
Elsevier BV
Improved MP3
Source:
Wiley
The resolution of the identity approximation applied to the correlation consistent composite approach.
Source:
AIP Publishing
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Source:
Royal Society of Chemistry (RSC)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Source:
AIP Publishing
Explicitly correlated Wn theory: W1-F12 and W2-F12.
Source:
AIP Publishing
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction
Source:
American Chemical Society (ACS)
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
Source:
AIP Publishing
Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
Source:
Elsevier BV
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory
Source:
Springer Science and Business Media LLC
Thermochemical Data of Organic Compounds
Source:
Springer Netherlands
An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems
Source:
American Institute of Physics
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
Source:
AIP Publishing
Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures.
Source:
Wiley
Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n=2-8)
Source:
American Chemical Society (ACS)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.
Source:
American Chemical Society (ACS)
Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods
Source:
Springer Science and Business Media LLC
Parallel Douglas-Kroll Energy and Gradients in NWChem. Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets.
Source:
AIP Publishing
R12 methods in explicitly correlated molecular electronic structure theory
Source:
Informa UK Limited
The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics
Source:
Springer Netherlands
Jacob’s ladder of density functional approximations for the exchange-correlation energy
Source:
AIP Publishing
Towards highly accurate ab initio thermochemistry of larger systems: benzene.
Source:
AIP Publishing
New exchange-correlation density functionals: The role of the kinetic-energy density
Source:
AIP Publishing
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation.
Source:
eScholarship, University of California
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
Source:
AIP Publishing
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
Source:
Wiley
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
Source:
AIP Publishing
Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
Source:
Elsevier BV
Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)
Source:
Informa UK Limited
Systematic optimization of long-range corrected hybrid density functionals.
Source:
AIP Publishing
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions.
Source:
Royal Society of Chemistry (RSC)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Source:
American Physical Society (APS)
Thermochemistry of Guanine Tautomers Re-Examined by Means of High-Level CCSD(T) Composite Ab Initio Methods*
Source:
CSIRO Publishing
Double-hybrid density functionals
Source:
Wiley
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.
Source:
Royal Society of Chemistry (RSC)
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
Source:
Elsevier BV
On the electronic structure of small cyclic carbon clusters
Source:
Elsevier BV
Semiempirical hybrid density functional with perturbative second-order correlation
Source:
AIP Publishing
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
Source:
AIP Publishing
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Source:
AIP Publishing
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Source:
AIP Publishing
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
Source:
AIP Publishing
Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule
Source:
Elsevier BV
Density‐functional thermochemistry. III. The role of exact exchange
Source:
AIP Publishing
Linking provided by
