Just citing Lukas: Al calculation were performed using the TURBOMOLE program package.The multipole accelerated resolution of identity method for Coulomb term (MARI-J) along with appropriate auxiliary basis sets was used to speed up the calculations. The TD-DFT equations were solved within the Tamm-Dancoff approximation. The computed absorption spectra reported in the paper are broadened by Gaussian function with a full width at half-maximum equal to 0.1 eV. All the oscillator strengths shown were taken in the length representation. The nonrelaxed difference densities of excitations are calculated using the PANAMA script, which postprocesses the TD-DFT results from TURBOMOLE.
Nonrelaxed difference densities of excitations are calculated using the PANAMA script, which postprocesses the TD-DFT results from TURBOMOLE.
Bengaluru: February 17, 2017 at 08:47PM
Nowadays mobile devices are ubiquitous with an estimated number of smartphones and tablet PCs to exceed two billion globally. The availability of
Mobile apps for Drug #Discovery, #Cheminformatics, #Medicinal #Chemists - #Zastra
Bengaluru: February 13, 2017 at 10:24PM
A software update solving the Bethe−Salpeter equation (BSE) is reported for the ESCF module of the TURBOMOLE program for the theoretical description of electronically excited states of atoms and molecules....
New functionality in #turbomole - #escf #scf #zastra #india
Bengaluru: February 13, 2017 at 06:15PM
Zastra Innovations Private Limited founded in 2016 by a team of scientists and Zastra is a company designed for today’s world with employees and partners working on three continents in different time zones. Zastra entered into the Indian market, where our principals already has good customer base ac...
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Bengaluru: February 09, 2017 at 12:29PM
Call for #research & #technology Development #Proposals on “#Materials for #energy Storage” 2017 .
Bengaluru: February 08, 2017 at 11:29AM
The report provides an overview of the scientific software industry and discusses issues regarding software licensing and commercialisation. Particular focus is given to modelling and simulation software that is based on a fundamental chemical and physical description of matter, i.e. materials model...
#Scientific #Software #Industry Reports on the market, demand and the issues.
Bengaluru: February 07, 2017 at 12:38PM
Join us for the free upcoming Webinar! Computational Metallurgy: Grain Boundaries Diffusion and Surface Reactivity | Materials Design
Join us for the free webinar Atomic-Scale Modeling with MedeA® entitled Computational Metallurgy: Grain Boundaries, Diffusion, and Surface Reactivity. Atomic-scale simulations provide unique insight and property data, which are critical for understanding and solving metallurgical problems.
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Bengaluru: February 06, 2017 at 09:22AM