Artículo
On the invariance of polarization propagators at SOPPA level of approach under unitary transformations of MOs
Fecha de publicación:
12/2020
Editorial:
Elsevier Science
Revista:
Chemical Physics Letters
ISSN:
0009-2614
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Polarization propagators can be identified with linear responses of a system to external/internal perturbing fields, being that responses experimentally measurable. Then, approximated and reliable calculations with propagators requires to fulfill some well defined constraints like the invariance under unitary transformations, UT. Polarization propagators are not invariant under UT of molecular orbitals at second-order, known as SOPPA. We found the origin of such non invariance and propose a modification to partially cure this deficiency. Calculations with the original SOPPA model and the new one of NMR shieldings in small saturated and unsaturated systems show that differences appears for the unsaturated ones.
Palabras clave:
NMR
,
POLARIZATION PROPAGATORS
,
UNITARY TRANSFORMATION
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Articulos(IMIT)
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Citación
Santa Cruz, Teresita; Aucar, Gustavo Adolfo; On the invariance of polarization propagators at SOPPA level of approach under unitary transformations of MOs; Elsevier Science; Chemical Physics Letters; 761; 12-2020; 1-6
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