scholarly journals Erratum: “Toward large scale vibrational configuration interaction calculations” [J. Chem. Phys. 131, 124129 (2009)]

2009 ◽  
Vol 131 (22) ◽  
pp. 229901 ◽  
Author(s):  
Michael Neff ◽  
Guntram Rauhut
Keyword(s):  
Configuration Interaction ◽  
Large Scale ◽  
Chem Phys ◽  
Configuration Interaction Calculations

scholarly journals Large-scale ab initio configuration interaction calculations for light nuclei

2012 ◽  
Vol 403 ◽  
pp. 012019 ◽  
Author(s):  
Pieter Maris ◽  
H Metin Aktulga ◽  
Mark A Caprio ◽  
Ümit V Çatalyürek ◽  
Esmond G Ng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Large Scale ◽  
Light Nuclei ◽  
Configuration Interaction Calculations

Erzeugung und Untersuchung des Cyclopentadienons mit der Methode der temperaturabhängigen Photoelektronenspektroskopie / Preparation and Investigation of Cyclopentadienone by Variable Temperature Photoelectron Spectroscopy (VTPES)

1978 ◽  
Vol 33 (3) ◽  
pp. 383-385 ◽  
Author(s):  
Veit Eck ◽  
Günther Lauer ◽  
Armin Schweig ◽  
Walter Thiel ◽  
Hans Vermeer
Keyword(s):  
Dicarboxylic Acid ◽  
Gas Phase ◽  
Configuration Interaction ◽  
Photoelectron Spectroscopy ◽  
Large Scale ◽  
Variable Temperature ◽  
Acid Anhydride ◽  
Selection Procedures ◽  
Scale Perturbation ◽  
Configuration Interaction Calculations

AbstractUsing our VTPES technique cyclopentadienone is generated in the gas phase at 500-600 °C from the three different precursors cyclobutene-3,4-dicarboxylic acid anhydride, o-phenylene sulfite and o-benzoquinone and its PE spectrum is recorded. The PE spectrum and also the PE spectra of the various precursors as well as of the cyclopentadienone dimer are interpreted on the basis of our recently developed PERTCI method (i. e. performing large scale perturbation configuration interaction calculations in connection with selection procedures). The agreement between measured and calculated ionization potentials is good.

A global approach to perform large-scale configuration–interaction calculations

2017 ◽  
Vol 95 (9) ◽  
pp. 878-883
Author(s):  
Franck Gilleron ◽  
Jean-Christophe Pain
Keyword(s):  
Configuration Interaction ◽  
Large Scale ◽  
Basis Set ◽  
Hamiltonian Matrix ◽  
Global Approach ◽  
Minimal Set ◽  
Total Strength ◽  
Averaged Hamiltonian ◽  
Structure Calculations ◽  
Configuration Interaction Calculations

We present a global approach that allows one to tackle cumbersome configuration–interaction calculations. The method is based on the use of approximate configuration-averaged Hamiltonian matrix elements that can be expressed in compact form as a combination of Slater integrals. With some assumptions, we show that the Hamiltonian matrix to be diagonalized may be reduced to a size equivalent to the number of configurations in the basis set. The approach can be used to estimate shifts of configuration average energies and changes in the total strength of transition arrays. The method is also well suited to work out roughly difficult configuration–interaction calculations, to determine the minimal set of interacting configurations to be used in actual fine-structure calculations.

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