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Bison: A new instrument for the experimentalist
Author(s) -
Wahl Arnold C.,
Bertoncini P.,
Kaiser K.,
Land R.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560040714
Subject(s) - diatomic molecule , set (abstract data type) , dipole , moment (physics) , fortran , computer science , feature (linguistics) , computation , computational science , physics , programming language , molecule , quantum mechanics , linguistics , philosophy
General features of a new computational instrument for the non‐specialist are discussed. This is an instrument for studying diatomic molecules and is responsive to such chemical questions as “What is the dipole moment of CaO?” or “How does the electronic charge density change during the formation of NaCl?” The essential logical feature of the instrument concept is an INTERVIEW module which converses with the requestor to define clearly his request and a PROCEDURAL‐EXECUTIVE module which plans and executes a series of calculations in order to answer the requestor's question. The BISON instrument is designed around the BISON research system, a recently completed unified set of FORTRAN programs for doing computations on diatomic molecules.