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Natural resonance theory. I. General formalism

โœ Scribed by Feldgus, Steven; Landis, Clark R.; Glendening, Eric D.; Weinhold, Frank

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
124 KB
Volume
21
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

T he code for the natural resonance theory (NRT) program contains an error in the routine to calculate D(W) (SR GETDW), the root-mean-square deviation of the reference weighted density matrix from the true density matrix, D(W) = min {W (r)

๐Ÿ“œ SIMILAR VOLUMES

Natural resonance theory: I. General for
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โœ Glendening, E. D.; Weinhold, F. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 341 KB ๐Ÿ‘ 1 views

The proposed ''natural resonance theory'' does not meet the requirements of a theoretically correct approach. As ลฝ . we are dealing with pure quantum mechanical states described by a well-defined wave function, the use of incoherent superposition 3.1 of localized density matrices to characterize the

Natural resonance theory: III. Chemical
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โœ Glendening, E. D.; Badenhoop, J. K.; Weinhold, F. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 378 KB ๐Ÿ‘ 2 views

We describe quantitative numerical applications of the natural ลฝ . resonance theory NRT to a variety of chemical bonding types, in order to demonstrate the generality and practicality of the method for a wide range of . chemical systems. Illustrative applications are presented for 1 benzene and . .

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Natural resonance theory: II. Natural bond order and valency
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Resonance weights derived from the Natural Resonance Theory ลฝ . NRT , introduced in the preceding paper are used to calculate ''natural bond order,'' ''natural atomic valency,'' and other atomic and bond indices reflecting the resonance composition of the wave function. These indices are found to gi

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General formulas for matrix elements of spin-dependent operators in a basis of spinadapted antisymmetrized products of orthonormal orbitals are derived. The resulting formalism may be applied to construction of the Hamiltonian matrices both for Pauli and for projected no-pair relativistic configurat