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DMol 3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function [1] basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials [2] from first principles.
Coot displays electron density maps and atomic models and allows model manipulations such as idealization, real space refinement, manual rotation/translation, rigid-body fitting, ligand search, solvation, mutations, rotamers, and Ramachandran idealization. The software is designed to be easy-to-learn for novice users, achieved by ensuring that ...
The density may be portrayed in terms of an isosurface (isodensity surface) with the size and shape of the surface being given by the value (or percentage of enclosure) of the electron density. Spin density – The density, ρ spin ( r ), is defined as the difference in electron density formed by electrons of α spin, ρα( r ), and the ...
Density is an intensive property in that increasing the amount of a substance does not increase its density; rather it increases its mass. Other conceptually comparable quantities or ratios include specific density , relative density (specific gravity) , and specific weight .
For any substance, the number density can be expressed in terms of its amount concentration c (in mol/m 3) as = where N A is the Avogadro constant. This is still true if the spatial dimension unit, metre, in both n and c is consistently replaced by any other spatial dimension unit, e.g. if n is in cm −3 and c is in mol/cm 3 , or if n is in L ...
Since 13 May 2016, with the 4.0 version announcement, SIESTA is released under the terms of the GPL open-source license. Source packages and access to the development versions can be obtained from the DevOps platform on GitLab. [2] The latest version Siesta-4.1.5 was released on 4 February 2021.
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia).Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory.
As quoted from various sources in an online version of: David R. Lide (ed), CRC Handbook of Chemistry and Physics, 84th Edition. CRC Press. Boca Raton, Florida, 2003; Section 4, Properties of the Elements and Inorganic Compounds; Physical Constants of Inorganic Compounds