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Theory and approximations Starting from the many-body wavefunction, an adiabatic approximation is made with respect to the nuclear and electronic coordinates (the ). Commercial users can purchase it as part of Biovia's Materials Studio package within the EU, there is also the option of an academic source-code licence. Despite its commercialisation, CASTEP and its source code remain free to UK academics. The code was then redesigned and completely rewritten from 1999-2001 to make use of the features of modern Fortran, enable parallelism throughout the code and improve its software sustainability.īy this point annual sales exceeded £1m.
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In the mid 1990s it was commercialised by licensing it to Molecular Simulations International (the company was later purchased by Accelrys, in turn purchased by Biovia) in an arrangement through which the University of Cambridge received a share of the royalties, and much of the development remained with the original academic authors. It was then an academic code written in Fortran77.
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