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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods.
Valence shell electron pair repulsion (VSEPR) theory (/ ˈ v ɛ s p ər, v ə ˈ s ɛ p ər / VESP-ər, [1]: 410 və-SEP-ər [2]) is a model used in chemistry to predict the geometry of individual molecules from the number of electron pairs surrounding their central atoms. [3]
Structure [ edit ] The iodine atom of iodine trifluoride has five electron pairs, of which two are lone-pairs, and the molecule is T-shaped as predicted by VSEPR Theory .
NEMO 3-D [10] – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab [11] nextnano [12] allows simulating geometry, electronic properties and electrical transport phenomena in various nanostructures using continuum models (commercial software)
The QUAO analysis allows users to study bonding patterns in molecules or small to medium size with a high degree of accuracy. While the program does not directly perform molecular mechanics , it can do mixed quantum mechanics and molecular mechanics calculations through effective fragment potentials or through an interface with the Tinker code.
The following exergonic equilibrium gives rise to the triiodide ion: . I 2 + I − ⇌ I − 3. In this reaction, iodide is viewed as a Lewis base, and the iodine is a Lewis acid.The process is analogous to the reaction of S 8 with sodium sulfide (which forms polysulfides) except that the higher polyiodides have branched structures.
10.1: 2016-11-14: Proprietary commercial software: Paid: Windows, Linux: deal.II: Comprehensive set of tools for finite element codes, scaling from laptops to clusters with 100,000+ cores. Written in C++, it supports all widely used finite element types, serial and parallel meshes, and h and hp adaptivity.
Windows Assessment and Deployment Kit (Windows ADK), formerly Windows Automated Installation Kit (Windows AIK or WAIK), is a collection of tools and technologies produced by Microsoft designed to help deploy Microsoft Windows operating system images to target computers or to a virtual hard disk image in VHD format.
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