Modified all‐valence INDO/spd method for ground and excited state properties of isolated molecules and molecular complexes

International Journal of Quantum Chemistry

Volumn 34, Issue 5, 1988, Pages 423-435

  Lipiński, Jóazef ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84990662804     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.560340504     Document Type: Article

References (121)

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2. INDO MO calculations for first row transition metal complexes
3. The CNDO-type Molecular Orbital Calculations of MnO4−, CrO42−, PdX42−, and PdX62−
4. INDO-MO calculation of the titanium halides
5. Semiempirical Molecular Orbital Considerations of the Electronic Structures of Transition Metal Complexes. I. Dioxygen Nickel Complexes
6. The evaluation of the one-centre integrals in the semi-empirical molecular orbital theory
7. Semi-empirical molecular orbital theory. The one-centre quantities for the elements of the first and second transition series
8. Rotational invariance ofINDO theories includingd-orbitals into the basis set
9. Matrix elements in all valence electron models
10. Derivation of theoretical formulas for resonance integrals from Heisenberg equation of motion
11. A novel development for the simulater of intermolecular potentials.
12. Treatment of hydrogen bonding withinCNDO/2 andMINDO/3:CNDO/2H andMINDO/3H
13. Calculations of the Lower Excited Levels of Benzene
14. Ghost orbitals in semiempirical methods. Estimation of basis set superposition error
15. On the artificial structure of the water dimer in the CNDO/2 method
16. Determination of one-centre core integrals from the average energies of atomic configurations
17. Ab initioMO Calculations of benzene + TCNE and naphthalene + TCNE complexes withSTO-3G ?-split basis set
18. An ab initio molecular orbital study on the stacking interaction between nucleic acid bases: Dependence on the sequence and relation to the conformation
19. Boron-nitrogen compounds. 80. The Electronic Structure of 1,8,10,9-Triazaboradecalin
20. Are protonated ortho-diazines planar in excited states?
21. Ab initio SCF studies of interactions of lithium(+), sodium(+), beryllium(2+), and magnesium(2+) ions with dihydrogen phosphate(-) ion: model for cation binding to nucleic acids
22. Intermolecular interactions in crystals of carboxylic acids
23. Least-squares refinement of the crystal and molecular structures of DNA and RNA from X-ray data and standard bond lengths and angles