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MoPac Expressway
MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empirical quantum chemistry algorithms, and it runs on Windows, Mac, and Linux. MOPAC2016 is the current version. MOPAC2016 is able to perform calculations on small molecules and enzymes using PM7, PM6, PM3, AM1, MNDO, and RM1. The Sparkle model (for lanthanide chemistry) is also available. Academic users can use this program for free, whereas government and commercial users must purchase the software. MOPAC was largely written by Michael Dewar's research group at the University of Texas at Austin. Its name is derived from ''Molecular Orbital PACkage'', and it is also a pun on the Mopac Expressway that runs around Austin. MOPAC2007 included the new Sparkle/AM1, Sparkle/PM3, RM1 and PM6 models, with an increased emphasis on solid state capabilities. However, it does not have yet MINDO/3, PM5, analytical derivatives, the Tomasi solvation model and intersystem crossing. MOPAC2007 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computer Program
A computer program is a sequence or set of instructions in a programming language for a computer to execute. Computer programs are one component of software, which also includes documentation and other intangible components. A computer program in its human-readable form is called source code. Source code needs another computer program to execute because computers can only execute their native machine instructions. Therefore, source code may be translated to machine instructions using the language's compiler. (Assembly language programs are translated using an assembler.) The resulting file is called an executable. Alternatively, source code may execute within the language's interpreter. If the executable is requested for execution, then the operating system loads it into memory and starts a process. The central processing unit will soon switch to this process so it can fetch, decode, and then execute each machine instruction. If the source code is requested for executio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Source Code
In computing, source code, or simply code, is any collection of code, with or without comments, written using a human-readable programming language, usually as plain text. The source code of a program is specially designed to facilitate the work of computer programmers, who specify the actions to be performed by a computer mostly by writing source code. The source code is often transformed by an assembler or compiler into binary machine code that can be executed by the computer. The machine code is then available for execution at a later time. Most application software is distributed in a form that includes only executable files. If the source code were included it would be useful to a user, programmer or a system administrator, any of whom might wish to study or modify the program. Alternatively, depending on the technology being used, source code may be interpreted and executed directly. Definitions Richard Stallman's definition, formulated in his 1989 seminal ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Windows NT
Windows NT is a proprietary graphical operating system produced by Microsoft, the first version of which was released on July 27, 1993. It is a processor-independent, multiprocessing and multi-user operating system. The first version of Windows NT was Windows NT 3.1 and was produced for workstations and server computers. It was a commercially focused operating system intended to complement consumer versions of Windows that were based on MS-DOS (including Windows 1.0 through Windows 3.1x). Gradually, the Windows NT family was expanded into Microsoft's general-purpose operating system product line for all personal computers, deprecating the Windows 9x family. "NT" was formerly expanded to "New Technology" but no longer carries any specific meaning. Starting with Windows 2000, "NT" was removed from the product name and is only included in the product version string along with several low-level places within the system. In fact, NT was a trademark of Northern Telecom (later ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Windows 95
Windows 95 is a consumer-oriented operating system developed by Microsoft as part of its Windows 9x family of operating systems. The first operating system in the 9x family, it is the successor to Windows 3.1x, and was released to manufacturing on July 14, 1995, and generally to retail on August 24, 1995, almost three months after the release of Windows NT 3.51. Windows 95 merged Microsoft's formerly separate MS-DOS and Microsoft Windows products, and featured significant improvements over its predecessor, most notably in the graphical user interface (GUI) and in its simplified "plug-and-play" features. There were also major changes made to the core components of the operating system, such as moving from a mainly cooperatively multitasked 16-bit architecture to a 32-bit preemptive multitasking architecture, at least when running only 32-bit protected mode applications. Accompanied by an extensive marketing campaign, Windows 95 introduced numerous functions and features that ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Microsoft Windows
Windows is a group of several Proprietary software, proprietary graphical user interface, graphical operating system families developed and marketed by Microsoft. Each family caters to a certain sector of the computing industry. For example, Windows NT for consumers, Windows Server for servers, and Windows IoT for embedded systems. Defunct Windows families include Windows 9x, Windows Mobile, and Windows Phone. The first version of Windows was released on November 20, 1985, as a graphical operating system shell for MS-DOS in response to the growing interest in graphical user interfaces (GUIs). Windows is the most popular desktop operating system in the world, with Usage share of operating systems, 75% market share , according to StatCounter. However, Windows is not the most used operating system when including both mobile and desktop OSes, due to Android (operating system), Android's massive growth. , the most recent version of Windows is Windows 11 for consumer Personal compu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MS-DOS
MS-DOS ( ; acronym for Microsoft Disk Operating System, also known as Microsoft DOS) is an operating system for x86-based personal computers mostly developed by Microsoft. Collectively, MS-DOS, its rebranding as IBM PC DOS, and a few operating systems attempting to be compatible with MS-DOS, are sometimes referred to as "DOS" (which is also the generic acronym for disk operating system). MS-DOS was the main operating system for IBM PC compatibles during the 1980s, from which point it was gradually superseded by operating systems offering a graphical user interface (GUI), in various generations of the graphical Microsoft Windows operating system. IBM licensed and re-released it in 1981 as PC DOS 1.0 for use in its PCs. Although MS-DOS and PC DOS were initially developed in parallel by Microsoft and IBM, the two products diverged after twelve years, in 1993, with recognizable differences in compatibility, syntax, and capabilities. Beginning in 1988 with DR-DO ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry List
The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world. According to the forum's web site, it is estimated that more than 3000 members in more than 50 countries are reading CCL messages regularly, and the discussions cover all aspects of computational chemistry. The list is widely supported and used by the computational chemistry community. History The CCL is a mailing list, portal, and community which brings together people interested in computational chemistry. It was formed in 1991 by initiative of Jan Labanowski, at the time a computational chemistry specialist in the Ohio Supercomputing Center, as a mailing list for the hundred persons who had participated in a workshop he had organized together with one of the founding fathers of the field, Charles Bender. The purpose of the list as first created was to continue the lively discussions and encounters that had ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Executable
In computing, executable code, an executable file, or an executable program, sometimes simply referred to as an executable or binary, causes a computer "to perform indicated tasks according to encoded instructions", as opposed to a data file that must be interpreted ( parsed) by a program to be meaningful. The exact interpretation depends upon the use. "Instructions" is traditionally taken to mean machine code instructions for a physical CPU. In some contexts, a file containing scripting instructions (such as bytecode) may also be considered executable. Generation of executable files Executable files can be hand-coded in machine language, although it is far more convenient to develop software as source code in a high-level language that can be easily understood by humans. In some cases, source code might be specified in assembly language instead, which remains human-readable while being closely associated with machine code instructions. The high-level language is comp ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Compiler
In computing, a compiler is a computer program that translates computer code written in one programming language (the ''source'' language) into another language (the ''target'' language). The name "compiler" is primarily used for programs that translate source code from a high-level programming language to a low-level programming language (e.g. assembly language, object code, or machine code) to create an executable program. Compilers: Principles, Techniques, and Tools by Alfred V. Aho, Ravi Sethi, Jeffrey D. Ullman - Second Edition, 2007 There are many different types of compilers which produce output in different useful forms. A ''cross-compiler'' produces code for a different CPU or operating system than the one on which the cross-compiler itself runs. A ''bootstrap compiler'' is often a temporary compiler, used for compiling a more permanent or better optimised compiler for a language. Related software include, a program that translates from a low-level language t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry Computer Programs
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. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized so ... and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Overview The following tables illustrates some of the main capabilities of notable packages: Numerical details Quantum chemistry and solid-state physics characteristics Post processing packages in quantum chemistry and solid-state physics ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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