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The project was started as a Python application by Paulus Schoutsen in September 2013 and first published publicly on GitHub in November 2013. [24]In July 2017, a managed operating system called Hass.io was initially introduced to make it easier to use Home Assistant on single-board computers like the Raspberry Pi series.
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Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1. [7], and machine learning models like ...
The PM3 method uses the same formalism and equations as the AM1 method. The only differences are: 1) PM3 uses two Gaussian functions for the core repulsion function, instead of the variable number used by AM1 (which uses between one and four Gaussians per element); 2) the numerical values of the parameters are different.
A containerized housing unit, usually abbreviated as CHU (and sometimes called containerized living unit or CLU) is an ISO shipping container pre-fabricated into a living quarters. [1] Such containers can be transported by container ships , railroad cars , planes , and trucks that are capable of transporting intermodal freight transport cargo.
Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry.It improves on the Hartree–Fock method by adding electron correlation effects by means of Rayleigh–Schrödinger perturbation theory (RS-PT), usually to second (MP2), third (MP3) or fourth (MP4) order.
In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
Container classes are expected to implement CRUD-like methods to do the following: create an empty container (constructor); insert objects into the container; delete objects from the container; delete all the objects in the container (clear); access the objects in the container; access the number of objects in the container (count).