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Correlation corrections after these SCF calculations can be estimated by configuration interaction (CI), second order Møller–Plesset perturbation theory (MP2), and coupled cluster (CC) theory. Solvent effect can be considered using quantum mechanics and molecular mechanics through discrete effective fragment potentials or continuum models ...
The primary difference between a computer algebra system and a traditional calculator is the ability to deal with equations symbolically rather than numerically. The precise uses and capabilities of these systems differ greatly from one system to another, yet their purpose remains the same: manipulation of symbolic equations .
Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts (memory allocation, disk input/output, network), mathematic functions (e.g., matrix operations), and quantum chemistry methods (such as ...
GraphCalc is an open-source computer program that runs in Microsoft Windows and Linux that provides the functionality of a graphing calculator. GraphCalc includes many of the standard features of graphing calculators, but also includes some higher-end features: High resolution
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] and thermochemical recipes including G3(MP2) [6] and T1. [7]
In it, geometrical shapes can be made, as well as expressions from the normal graphing calculator, with extra features. [8] In September 2023, Desmos released a beta for a 3D calculator, which added features on top of the 2D calculator, including cross products, partial derivatives and double-variable parametric equations. [9]
Proprietary, limited free version Windows, Linux, Mac. C++ (Qt) [20] Computational nanoscience: life sciences, materials, etc. Modular architecture, modules termed SAMSON Elements. Sirius: Free open-source: Java 3D applet or standalone program: No longer supported as of 2011. Scigress: MM QM: Proprietary [21] Standalone program [22]
All source code is licensed under the GNU General Public License (GPL) version 2. Supported languages include: Chinese, English, French, German, Italian, Russian, Spanish, and Polish. Supports multi-threaded rendering and computation. Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts.