Hermitian "chemical” Hamiltonian: an alternative ab initio method
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605487413 | ||
| 003 | CHVBK | ||
| 005 | 20210128100450.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150701xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1682-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1682-y | ||
| 100 | 1 | |a Mayer |D I. |u Research Centre for Natural Sciences, Hungarian Academy of Sciences, P.O.Box 286, 1519, Budapest, Hungary |4 aut | |
| 245 | 1 | 0 | |a Hermitian "chemical” Hamiltonian: an alternative ab initio method |h [Elektronische Daten] |c [I. Mayer] |
| 520 | 3 | |a Some previous results of the present author are combined in order to develop a Hermitian version of the "Chemical Hamiltonian Approach.” In this framework the second quantized Born-Oppenheimer Hamiltonian is decomposed into one- and two-center components, if some finite basis corrections are omitted. (Nochanges are introduced into the one- and two-center integrals, while projective expansions are used for the three- and four-center ones, which become exact only in the limit of complete basis sets.) The total molecular energy calculated with this Hamiltonian can then presented as a sum of the intraatomic and diatomic energy terms which were introduced in our previous "chemical energy component analysis” scheme. The corresponding modified Hartree-Fock-Roothaan equations are also derived; they do not contain any three- and four-center integrals, while the non-empirical character of the theory is conserved. This scheme may be useful also as a "layer” in approaches like ONIOM. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Chemical Hamiltonian Approach |2 nationallicence | |
| 690 | 7 | |a Alternative non-empirical SCF formalism |2 nationallicence | |
| 690 | 7 | |a Second quantized Hamiltonian |2 nationallicence | |
| 690 | 7 | |a Excluding three- and four-center integrals |2 nationallicence | |
| 690 | 7 | |a Projective integral approximation |2 nationallicence | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-10 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1682-y |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/s00214-015-1682-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Mayer |D I. |u Research Centre for Natural Sciences, Hungarian Academy of Sciences, P.O.Box 286, 1519, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-10 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | ||