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Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.2 or any later version published by the Free Software Foundation; with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts.
The full name is Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations, in short PAM DIRAC. It is capable of calculating various molecular properties using the Hartree–Fock , MP2 , density functional theory , configuration interaction and coupled cluster electronic structure theories.
Go was designed at Google in 2007 to improve programming productivity in an era of multicore, networked machines and large codebases. [22] The designers wanted to address criticisms of other languages in use at Google, but keep their useful characteristics: [23]
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US. [ 8 ] 10 Through CRYSCOR Archived 2019-12-26 at the Wayback Machine program.
It is an open-source cross-platform integrated development environment (IDE) for scientific programming in the Python language.Spyder integrates with a number of prominent packages in the scientific Python stack, including NumPy, SciPy, Matplotlib, pandas, IPython, SymPy and Cython, as well as other open-source software.
QuantumATK (formerly Atomistix ToolKit or ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. [1] QuantumWise was then acquired by Synopsys in 2017. [2]
The authors of Go! describe it as "a multi-paradigm programming language that is oriented to the needs of programming secure, production quality and agent-based applications. It is multi-threaded, strongly typed and higher order (in the functional programming sense). It has relation, function and action procedure definitions.