Complex coordinate, self‐consistent field calculations of vibrational resonance energies

1982 ◽  
Vol 76 (11) ◽  
pp. 5370-5374 ◽  
Author(s):  
K. M. Christoffel ◽  
J. M. Bowman
Keyword(s):  
Vibrational Resonance ◽  
Consistent Field ◽  
Resonance Energies ◽  
Self Consistent ◽  
Self Consistent Field

Theoretical Studies of Nonbenzenoid Hydrocarbons: 16 π-Electron Systems

1971 ◽  
Vol 49 (17) ◽  
pp. 2840-2849 ◽  
Author(s):  
F. W. Birss ◽  
N. K. Das Gupta
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Theoretical Studies ◽  
Electron Systems ◽  
Consistent Field ◽  
Resonance Energies ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Semi Empirical

Hückel and self-consistent-field semi-empirical π-electron molecular orbital calculations on pentalenoheptalene are reported and the results compared to those of pyrene, acepleiadylene, napth[cde]azulene, and cyclohept[bc]acenaphthylene which contain the same number of π electrons. Resonance energies of all molecules calculated by the methods of Dewar and Whitehead are reported. It is suggested that pentalenoheptalene can be treated as two fused azulene nuclei.

Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-515-C2-516
Author(s):  
H. Agren ◽  
L. G.M. Pettersson ◽  
V. Carravetta ◽  
Y. Luo ◽  
L. Yang ◽  
...  
Keyword(s):  
Emission Spectra ◽  
X Ray ◽  
Consistent Field ◽  
Self Consistent ◽  
Surface Adsorbates ◽  
Self Consistent Field

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.

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