Journal ArticleDOI
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
TLDR
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.About:
This article is published in Chemical Physics.The article was published on 2009-02-17. It has received 1813 citations till now. The article focuses on the topics: Fock matrix & Hybrid functional.read more
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The ORCA program system
TL;DR: An overview of the current possibilities of ORCA is provided and its efficiency is documents.
Journal ArticleDOI
Software update: the ORCA program system, version 4.0
TL;DR: This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012.
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The ORCA quantum chemistry program package
TL;DR: In this contribution to the special software-centered issue, the ORCA program package is described, which is a widely used program in various areas of chemistry and spectroscopy with a current user base of over 22 000 registered users in academic research and in industry.
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An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger,Frank Neese +1 more
TL;DR: This work redesigns the LPNO-CCSD method with a new method based on the combination of the concepts of PNOs and projected atomic orbitals (PAOs), which is as accurate as the original method while leading to computational savings exceeding one order of magnitude for larger systems.
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Natural triple excitations in local coupled cluster calculations with pair natural orbitals
TL;DR: The extension of the previously developed domain based local pair-natural orbital (DLPNO) based singles- and doubles coupled cluster ( DLPNO-CCSD) method to perturbatively include connected triple excitations is reported and the first CCSD(T) level calculation on an entire protein, Crambin with 644 atoms, and more than 6400 basis functions is demonstrated.
References
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
TL;DR: A large set of more than 300 molecules representing all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table, and recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.
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A New Mixing of Hartree-Fock and Local Density-Functional Theories
TL;DR: In this article, a new coupling of Hartree-Fock theory with local density functional theory was proposed to improve the predictive power of the Hartree−Fock model for molecular bonding, and the results of tests on atomization energies, ionization potentials, and proton affinities were reported.
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Fully optimized contracted Gaussian basis sets for atoms Li to Kr
TL;DR: In this article, various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients.
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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.