On Some Ways of Modifying Semiempirical Quantum Chemical Methods Full article
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International workshop on electronic structure methods for truly large systems: moving the frontiers in quantum chemistry 01-07 Aug 1994 , Braunlage |
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| Journal |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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| Output data | Year: 1996, Volume: 58, Number: 2, Pages: 175-184 Pages count : 10 DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V | ||
| Tags | SCF-MO METHOD; TRANSITION-METAL ORGANOMETALLICS; HYDROGEN-BONDS; MNDO CALCULATIONS; GROUND-STATES; COMPLEXES; ENERGY; PROTON; MODEL; APPROXIMATIONS | ||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | International Science Foundation | RBH000 |
Abstract:
The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition-metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are presented. An extended NDDO approximation has been developed. This scheme includes explicit symmetric orthogonalization of the core Hamiltonian and the use of Hellmann's effective core potential for core-electron interaction.
Cite:
Zhidomirov G.M.
, Zhanpeisov N.U.
, Zilberberg I.L.
, Yudanov I.V.
On Some Ways of Modifying Semiempirical Quantum Chemical Methods
International Journal of Quantum Chemistry. 1996. V.58. N2. P.175-184. DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V WOS Scopus РИНЦ ANCAN OpenAlex
On Some Ways of Modifying Semiempirical Quantum Chemical Methods
International Journal of Quantum Chemistry. 1996. V.58. N2. P.175-184. DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Nov 29, 1994 |
| Accepted: | Mar 21, 1995 |
| Published print: | Apr 15, 1996 |
| Published online: | Dec 6, 1998 |
Identifiers:
| Web of science: | WOS:A1996UB73600007 |
| Scopus: | 2-s2.0-0006502579 |
| Elibrary: | 13224106 |
| Chemical Abstracts: | 1996:182746 |
| Chemical Abstracts (print): | 124:270764 |
| OpenAlex: | W2022203042 |