Journal ArticleDOI
A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
TLDR
Grimme et al. as mentioned in this paper presented a simplified time-dependent density functional theory approach (sTD-DFT) that allows fast computation of electronic ultraviolet (UV) or circular dichroism (CD) spectra of molecules with 500-1000 atoms.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2014-07-15. It has received 198 citations till now. The article focuses on the topics: Time-dependent density functional theory & Density functional theory.read more
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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.
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
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.
Journal ArticleDOI
Extended tight-binding quantum chemistry methods
Christoph Bannwarth,Eike Caldeweyher,Sebastian Ehlert,Andreas Hansen,Philipp Pracht,Jakob Seibert,Sebastian Spicher,Stefan Grimme +7 more
TL;DR: The xTB model as discussed by the authors is derived from a density functional (DFT) perturbation expansion of the electron density in fluctuation terms to various orders similar to the original density functional tight binding model.
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Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.
Gennaro Pescitelli,Torsten Bruhn +1 more
TL;DR: A discussion on what can be called good computational practice in running TDDFT ECD calculations, highlighting the most crucial points with several examples from the recent literature is presented.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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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.
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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.
Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.