Lowest unoccupied molecular orbital as the resonant orbital. An investigation using the bi-variational self-consistent field method

1995 ◽  
Vol 246 (1-2) ◽  
pp. 26-32 ◽  
Author(s):  
Milan N. Medikeri ◽  
Manoj K. Mishra
Keyword(s):  
Molecular Orbital ◽  
Field Method ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Lowest Unoccupied Molecular Orbital

APPLICATION OF THE MOLECULAR ORBITAL SELF-CONSISTENT-FIELD METHOD TO THE STUDY OF a-Si

1981 ◽  
Vol 42 (C4) ◽  
pp. C4-823-C4-826 ◽  
Author(s):  
L. E. Sansores ◽  
E. A. Cetina ◽  
J. Tagueña-Martínez
Keyword(s):  
Molecular Orbital ◽  
Field Method ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

COULOMB PARAMETERS IN SIMPLE HUCKEL AND OMEGA TECHNIQUE MOLECULAR ORBITAL METHODS

1966 ◽  
Vol 44 (16) ◽  
pp. 1933-1943 ◽  
Author(s):  
N. C. Baird ◽  
M. A. Whitehead
Keyword(s):  
Molecular Orbital ◽  
Field Method ◽  
Charge Distributions ◽  
Consistent Field ◽  
Hückel Method ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Definition Of ◽  
Coulomb Integrals

The well-known similarities of the simple Huckel and omega technique molecular orbital procedures for pi electrons to Pople's self-consistent field method are extended by considering systematic approximations to the latter. From the relationships found, Huckel-method Coulomb integrals and omega values for a variety of atoms (Be, B, C, N, O, F, Mg, Al, Si, P, S, Cl, Ge, As, Se, Sn, Sb, Te) are derived. The Huckel and omega Coulomb integrals are shown to be directly related to a recent definition of orbital electronegativity. The ability of the omega techniques to improve upon the Huckel-method charge distributions is discussed by use of an arbitrary but typical example.

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations
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