Internal coordinates and orthogonality: features of the pseudoinverse of the Eliashevich-Wilsonian B -matrix
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1713-8 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1713-8 | ||
| 245 | 0 | 0 | |a Internal coordinates and orthogonality: features of the pseudoinverse of the Eliashevich-Wilsonian B -matrix |h [Elektronische Daten] |c [F. Kalincsák, G. Pongor] |
| 520 | 3 | |a It is shown that the system of unit vectors corresponding to the internal coordinates is non-orthogonal generally. The deduction starts with the well-known orthonormality of unit vectors of the Cartesian coordinates. The crucial point of the GDIIS method is discussed regarding a "partially isomorphic” relationship between two vector spaces. Some features of the pseudoinverse of the Eliashevich-Wilsonian matrix B are deduced and discussed: these are analogous to the conditions formulated originally for the elements of the B-matrix. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Internal coordinates |2 nationallicence | |
| 690 | 7 | |a Reciprocal internal displacement coordinates |2 nationallicence | |
| 690 | 7 | |a Non-orthogonal |2 nationallicence | |
| 690 | 7 | |a B -matrix |2 nationallicence | |
| 690 | 7 | |a Pseudoinverse |2 nationallicence | |
| 690 | 7 | |a Sayvetz conditions |2 nationallicence | |
| 690 | 7 | |a GDIIS |2 nationallicence | |
| 700 | 1 | |a Kalincsák |D F. |u Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, 1117, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Pongor |D G. |u Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, 1117, Budapest, Hungary |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/9(2015-09-01), 1-5 |x 1432-881X |q 134:9<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1713-8 |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/s00214-015-1713-8 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kalincsák |D F. |u Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, 1117, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pongor |D G. |u Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, 1117, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/9(2015-09-01), 1-5 |x 1432-881X |q 134:9<1 |1 2015 |2 134 |o 214 | ||