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Connection between semi-empirical and ab initio methods in the quantum theory of molecular electronic spectra
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1999 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 72, no 4, 379-391 p.Article, book review (Other scientific) Published
Abstract [en]

In the beginning of the modern quantum theory of atomic and molecular spectra, the semi-empirical methods were exceedingly successful in explaining the structure of the spectra and their general properties, and it was hence somewhat of a surprise that, wh

Place, publisher, year, edition, pages
1999. Vol. 72, no 4, 379-391 p.
Keyword [en]
semi-empirical methods; ab initio methods; wave operators; effective Hamiltonian; model functions; BODY PERTURBATION-THEORY; SHELL HAMILTONIAN METHOD; RAYLEIGH-SCHRODINGER PERTURBATION; POTENTIAL-ENERGY SURFACES; HARTREE-FOCK FORMALISM; TRANS-BUTADIENE; M
Identifiers
URN: urn:nbn:se:uu:diva-41172OAI: oai:DiVA.org:uu-41172DiVA: diva2:69073
Note
Lowdin PO, Uppsala Quantum Chem Grp, Box 518, S-75120 Uppsala, Sweden. Uppsala Quantum Chem Grp, S-75120 Uppsala, Sweden. Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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