Journal ArticleDOI
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
TLDR
In this paper, a direct Coulomb and exchange integrals (RI-HF) algorithm was implemented within the program system TURBOMOLE and a variational procedure for the optimisation of auxiliary functions was presented as well as optimised auxiliary basis sets for large basis sets up to Br.Abstract:
A direct HF algorithm using the resolution of identity for Coulomb and exchange integrals (RI-HF) was implemented within the program system TURBOMOLE. A variational procedure for the optimisation of auxiliary functions is presented as well as optimised auxiliary basis sets for large basis sets up to Br. The accuracy of RI-HF energies and of MP2 energies based on RI-HF wave functions is demonstrated for a large test set of molecules. Accuracy of first order properties is documented for selected cases. The size dependency of the RI errors and the efficiency of the method are investigated for closo-boranes [BnHn]2−
(n = 4–12).read more
Citations
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
Journal ArticleDOI
Effect of the damping function in dispersion corrected density functional theory
TL;DR: It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results and BJ‐damping seems to provide a physically correct short‐range behavior of correlation/dispersion even with unmodified standard functionals.
Journal ArticleDOI
Accurate Coulomb-fitting basis sets for H to Rn
TL;DR: A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented and computation times for the Coulomb part are reduced by a factor of ca.15 kJ mol(-1) per atom.
Journal ArticleDOI
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
TL;DR: In this article, the chain-of-spheres exchange (COSX) algorithm was proposed to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations.
Journal ArticleDOI
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk,Stefan Grimme +1 more
TL;DR: There is no statistical correlation between a functional's accuracy for atomization energies and the performance for chemically more relevant reaction energies, and it is shown that double-hybrids in general outperform those.
References
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Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
TL;DR: In this article, a triple zeta valence (TZV) basis set is presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells.
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Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
TL;DR: In this paper, the auxilliary basis sets for the atoms H to At were optimized for an efficient treatment of molecular electronic Coulomb interactions for molecules with up to 300 atoms and 2500 basis functions.
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Auxiliary basis sets to approximate Coulomb potentials
TL;DR: In this article, an approximate treatment of Coulomb operators based on the expansion of molecular electron densities in atom-centered auxiliary basis sets is proposed. But this approach is not suitable for all atoms and cannot be applied to all atoms.
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RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
TL;DR: In this article, a variational procedure is proposed and applied to optimize auxiliary bases for main group and transition metal atoms which are tested for more than 350 molecules and the RI approximation affects molecular MP2 energies by less than 60 μEh per atom and equilibrium distances by 0.2 pm.