scholarly journals Complete Active Space Wavefunction-Based Analysis of Magnetization and Electronic Structure

2018 ◽  
pp. 355-390 ◽  
Author(s):  
Frédéric Gendron ◽  
Hélène Bolvin ◽  
Jochen Autschbach
Keyword(s):  
Electronic Structure ◽  
Complete Active Space ◽  
Active Space

Electronic Structure Underlying Colour Differences Between Diarylmethane Dyes and their Azomethine Analogues

2012 ◽  
Vol 65 (5) ◽  
pp. 520 ◽  
Author(s):  
Seth Olsen
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Field Model ◽  
The State ◽  
Orbital State ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

We show that multireference perturbation theory based on a four-electron, three-orbital state-averaged complete active space self-consistent field model can reproduce the shift in colour between diarylmethane dyes and their corresponding azomethine analogues. We relate the azomethine shift to changes in the electronic structure, through an examination of the relative changes in the state-averaged one-electron Hamiltonian (Fock) and surprisal matrices that characterise the analogous self-consistent field solutions.

Electronic structure of boron-doped finite graphene sheets: unrestricted DFT and complete active space calculations

2016 ◽  
Vol 42 (18) ◽  
pp. 1512-1518 ◽  
Author(s):  
Ana E. Torres ◽  
Reyes Flores ◽  
Lioudmila Fomina ◽  
Serguei Fomine
Keyword(s):  
Electronic Structure ◽  
Graphene Sheets ◽  
Complete Active Space ◽  
Active Space ◽  
Boron Doped

scholarly journals Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

2015 ◽  
Vol 143 (2) ◽  
pp. 024109 ◽  
Author(s):  
Irina A. Zaporozhets ◽  
Vladimir V. Ivanov ◽  
Dmitry I. Lyakh ◽  
Ludwik Adamowicz
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Complete Active Space ◽  
Active Space ◽  
Bond Stretching ◽  
Space State

Geometry optimization using improved virtual orbitals: A complete active space numerical gradient approach

2007 ◽  
Vol 126 (11) ◽  
pp. 114103 ◽  
Author(s):  
Rajat K. Chaudhuri ◽  
Karl F. Freed
Keyword(s):  
Geometry Optimization ◽  
Complete Active Space ◽  
Active Space ◽  
Gradient Approach ◽  
Virtual Orbitals

A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications

2017 ◽  
Vol 147 (23) ◽  
pp. 234109 ◽  
Author(s):  
Shubhrodeep Pathak ◽  
Lucas Lang ◽  
Frank Neese
Keyword(s):  
Complete Active Space ◽  
Active Space ◽  
Dynamic Correlation ◽  
Space Method

Implementation of the interacting quantum atoms energy decomposition with the CASPT2 method

2021 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
Edith Leal-Sánchez ◽  
Evelio Francisco ◽  
Jose A. Perez-Pimienta ◽  
Ángel Martín Pendás ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Real Space ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Energy Decomposition ◽  
Complete Active Space ◽  
Active Space ◽  
Decomposition Scheme ◽  
Interacting Quantum Atoms ◽  
Second Order Perturbation Theory

We present an implementation of the interacting quantum atoms energy decomposition scheme (IQA) with the complete active space second-order perturbation theory (CASPT2). This combination yields a real-space interpretation tool with...

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