Strategies for electron correlation calculations on large molecular systems

1992 ◽  
Vol 42 (1) ◽  
pp. 217-239 ◽  
Author(s):  
Svein Saebø
Keyword(s):  
Electron Correlation ◽  
Molecular Systems

Simple empirical models for predicting electron correlation in small molecular systems

2015 ◽  
Vol 1074 ◽  
pp. 136-141 ◽  
Author(s):  
Zuzana Is̆tvanková ◽  
Raymond A. Poirier ◽  
Joshua W. Hollett
Keyword(s):  
Electron Correlation ◽  
Empirical Models ◽  
Molecular Systems

Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group

2019 ◽  
Vol 70 (1) ◽  
pp. 245-273 ◽  
Author(s):  
Chenyang Li ◽  
Francesco A. Evangelista
Keyword(s):  
Renormalization Group ◽  
Quantum Chemistry ◽  
Electron Correlation ◽  
Similarity Renormalization Group ◽  
State Problem ◽  
Molecular Systems ◽  
Intruder State ◽  
Recent Developments ◽  
Formal Properties ◽  
Multireference Methods

The driven similarity renormalization group (DSRG) provides an alternative way to address the intruder state problem in quantum chemistry. In this review, we discuss recent developments of multireference methods based on the DSRG. We provide a pedagogical introduction to the DSRG and its various extensions and discuss its formal properties in great detail. In addition, we report several illustrative applications of the DSRG to molecular systems.

INFORMATION ENERGY AS AN ELECTRON CORRELATION MEASURE IN ATOMIC AND MOLECULAR SYSTEMS

2009 ◽  
Vol 07 (04) ◽  
pp. 801-809 ◽  
Author(s):  
AFSHAN MOHAJERI ◽  
MOJTABA ALIPOUR
Keyword(s):  
Electron Correlation ◽  
Correlation Energy ◽  
Correlation Measure ◽  
Explicit Dependence ◽  
Main Group Elements ◽  
Molecular Systems ◽  
Molecular Correlation ◽  
Electron Correlation Energy ◽  
Molecular Information ◽  
Information Energy

The information energy is proposed as a possible measure for electron correlation energy in atoms and molecules. For neutral atoms and their cations, we proposed an expression for correlation energy with explicit dependence on the information energy and atomic number. The obtained correlation energies have been used to compute the first ionization potentials of the ground state of the main group elements from hydrogen through krypton. It is shown that the information energy of a molecule can be well-estimated by use of the information energies of its constituent atoms. On the basis of the molecular information energy and number of electrons in the molecule, a simple model has been proposed for evaluation of molecular correlation energy.

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