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The CASSCF method: A perspective and commentary
Author(s) -
Olsen Jeppe
Publication year - 2011
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.23107
Subject(s) - wave function , perspective (graphical) , scaling , field (mathematics) , function (biology) , scale (ratio) , theoretical physics , computational chemistry , statistical physics , chemistry , physics , quantum mechanics , computer science , mathematics , pure mathematics , artificial intelligence , geometry , evolutionary biology , biology
The CASSCF method of Roos and coworkers is reviewed and compared to other approaches. It is argued that the implementation of the CASSCF method marks the beginning of large scale multiconfigurational self consistent field calculations and thus has been important in many fields of the molecular sciences. It is further argued that CASSCF and related approaches will continue to play an important role in the development of a molecular understanding of structures and processes in many fields of science, as these approaches constitute the appropriate starting point for wave function descriptions of molecules and complexes containing transition metals. This development will, however, require a way to avoid the exponential scaling of the complexity of the underlying wave function and several ways to eliminate this scaling is reviewed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3267–3272, 2011