A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1688-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1688-5 | ||
| 245 | 0 | 2 | |a A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach |h [Elektronische Daten] |c [Luis Lain, Alicia Torre, Diego Alcoba, Ofelia Oña, Gustavo Massaccesi] |
| 520 | 3 | |a This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactness of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Compactness of wave functions |2 nationallicence | |
| 690 | 7 | |a Seniority number |2 nationallicence | |
| 690 | 7 | |a Shannon entropy indices |2 nationallicence | |
| 690 | 7 | |a Optimization of molecular orbital basis sets |2 nationallicence | |
| 700 | 1 | |a Lain |D Luis |u Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain |4 aut | |
| 700 | 1 | |a Torre |D Alicia |u Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain |4 aut | |
| 700 | 1 | |a Alcoba |D Diego |u Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina |4 aut | |
| 700 | 1 | |a Oña |D Ofelia |u Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, 1900, La Plata, Argentina |4 aut | |
| 700 | 1 | |a Massaccesi |D Gustavo |u Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-7 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1688-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1688-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lain |D Luis |u Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Torre |D Alicia |u Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Alcoba |D Diego |u Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Oña |D Ofelia |u Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, 1900, La Plata, Argentina |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Massaccesi |D Gustavo |u Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-7 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | ||