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Towards a configuration interaction method with flexible spaces
Author(s) -
Duch Włodzisław
Publication year - 1990
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.560382467
Subject(s) - configuration interaction , configuration space , atomic orbital , projection (relational algebra) , space (punctuation) , scheme (mathematics) , spin (aerodynamics) , full configuration interaction , computer science , electron , physics , topology (electrical circuits) , algorithm , mathematics , quantum mechanics , mathematical analysis , combinatorics , operating system , thermodynamics , excited state
A configuration interaction ( CI ) method is presented in which the space of configuration state functions expands in every iteration until all numerically significant configurations are taken into account. The algorithm is based on a new scheme of addressing unstructured sets of configurations and on the projection into the space of intermediate spin‐adapted configurations with 2 electrons fixed on “ghost” orbitals.