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Complex solutions to simple molecular orbital problems (1988)

Edwards, W. Daniel

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 34 (1988), S. 549-556

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Some general properties of complex coefficient closed-shell molecular orbital calculations (CRHF) are examined. These types of calculations can be useful for describing systems where the restriction of real coefficients requires multideterminant wave functions. Examples of systems where CRHF calculations are useful are presented. These examples include singlet O2, singlet Cr2, and CH2+4.

Additional Material: 6 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560340859

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