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Qalculate! is an arbitrary precision cross-platform software calculator. [9] It supports complex mathematical operations and concepts such as derivation, integration, data plotting, and unit conversion. It is a free and open-source software released under GPL v2.
‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower periodicity.
Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1] [2] and his research group at Carnegie Mellon University as Gaussian 70. [3] It has been continuously updated since then. [4]
The size of atom; The nuclear charge; oxidation number; The screening effect of the inner shells; The extent to which the outermost electron penetrates into the charge cloud set up by the inner lying electron; In the periodic table, effective nuclear charge decreases down a group and increases left to right across a period.
The atomic radius of a chemical element is a measure of the size of its atom, usually the mean or typical distance from the center of the nucleus to the outermost isolated electron. Since the boundary is not a well-defined physical entity, there are various non-equivalent definitions of atomic radius.
Formula weight calculator: The input is a chemical molecular formula, using the periodic-table symbols and notation, and there is a button to work out the percentages of its constituents. Astronomical calculator: The input is a date and one or multiple celestial bodies (usually the sun, moon, planets, planetoids or comets). The program ...
An unpublished computational program written in Pascal called Abra inspired this open-source software. Abra was originally designed for physicists to compute problems present in quantum mechanics. Kespers Peeters then decided to write a similar program in C computing language rather than Pascal, which he renamed Cadabra. However, Cadabra has ...
sc is a cross-platform, free, TUI, spreadsheet and calculator application that runs on Unix and Unix-like operating systems. It has also been ported to Windows. It can be accessed through a terminal emulator, and has a simple interface and keyboard shortcuts resembling the key bindings of the Vim text editor. It can be used in a similar manner ...