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Multiconfigurational wavefunction optimization using the unitary group method
Author(s) -
Shepard Ron,
Simons Jack
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.560180825
Subject(s) - wave function , configuration interaction , unitary state , excited state , ab initio , unitary group , group (periodic table) , full configuration interaction , quantum chemical , multireference configuration interaction , field (mathematics) , quantum mechanics , physics , self consistent , computational chemistry , atomic physics , chemistry , mathematics , quantum electrodynamics , molecule , pure mathematics , political science , law
We have successfully used graphical unitary group methods to implement efficiently both multiconfigurational self‐consistent field and configuration interaction ab initio quantum chemical computer programs. We indicate how these group theoretic methods improve efficiency and we demonstrate their utility on the ground and excited states of a model problem for which a full‐configuration interaction calculation can be performed.