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المؤلفون: Keld Lars Bak, Jack Simons
المصدر: Bak, K L & Simons, J 1992, ' GEOMETRICAL LINEAR RESPONSES AND DIRECTIONAL ENERGY DERIVATIVES FOR ENERGETICALLY DEGENERATE MCSCF ELECTRONIC FUNCTIONS ' Theoretica chimica acta, vol. 82, no. 1-2, pp. 7-27 .
مصطلحات موضوعية: Physics, Field (physics), SURFACES, SYMMETRY, Degenerate energy levels, Configuration interaction, GEOMETRICAL RESPONSE EQUATIONS, TERMS, Adiabatic theorem, Amplitude, Classical mechanics, STATES, Computational chemistry, WAVE-FUNCTIONS, COUPLING MATRIX-ELEMENTS, Chiropractics, Physical and Theoretical Chemistry, Linear combination, Ground state, Wave function, MCSCF, INTERSECTION, ANALYTIC GRADIENT METHODS
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المؤلفون: Keld Lars Bak, Jack Simons, Jerry A. Boatz
المصدر: Boatz, J A, Bak, K L & Simons, J 1992, ' Ab initio studies of ground and excited electronic states of MgAr, CdAr, and BeAr ', Theoretica chimica acta, vol. 83, no. 3-4, pp. 209-225 . https://doi.org/10.1007/BF01132830
مصطلحات موضوعية: MgAr, Electronic correlation, Chemistry, Ab initio, Excited states, Electronic structure, CdAr, BeAr, CASSCF, Diatomic molecule, Ground states, Excited state, TheoryofComputation_ANALYSISOFALGORITHMSANDPROBLEMCOMPLEXITY, Chiropractics, Complete active space, Singlet state, Physical and Theoretical Chemistry, Atomic physics, Ground state
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1528820952c6a3a32a34ef8f95a5550f
https://pure.au.dk/portal/da/publications/ab-initio-studies-of-ground-and-excited-electronic-states-of-mgar-cdar-and-bear(851d4fb5-07d4-458e-b2ab-6c3101fdbe49).html -
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المؤلفون: Keld Lars Bak, Jack Simons, Jerry A. Boatz
المصدر: Bak, K L, Boatz, J A & Simons, J 1991, ' First-Order geometrical response equations for state-averaged multiconfigurational self-consistent field (SA-MCSCF) wave functions ', International Journal of Quantum Chemistry, vol. 40, no. 3, pp. 361-378 . https://doi.org/10.1002/qua.560400308
مصطلحات موضوعية: Field (physics), Mathematical analysis, State (functional analysis), Electronic structure, Self consistent, Configuration interaction, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, Weighting, Computational chemistry, Simultaneous equations, Physical and Theoretical Chemistry, Wave function, Mathematics
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d093f80f893c8d05a2c9637efabdbcb
https://pure.au.dk/portal/da/publications/firstorder-geometrical-response-equations-for-stateaveraged-multiconfigurational-selfconsistent-field-samcscf-wave-functions(db2fa863-7046-472e-88c9-0c2359804b62).html