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Analytical MCSCF energy gradients: Treatment of symmetry and CASSCF applications to propadienone
Author(s) -
Taylor Peter R.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050613
Subject(s) - symmetry (geometry) , wave function , energy (signal processing) , basis (linear algebra) , nonlinear system , atom (system on chip) , computational chemistry , physics , chemistry , quantum mechanics , mathematics , computer science , geometry , embedded system
The formula for the first derivative of the MCSCF energy with respect to a nuclear coordinate is reviewed. The efficient utilization of symmetry in programs employing symmetry‐adapted basis functions is described: Advantages that are also obtained for higher derivatives and for gradients of nonself‐consistent wave functions are briefly discussed. Using CASSCF wave functions, the method is applied to the question of nonlinearity in the heavy atom chain of propadienone (CH 2 CCO).