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On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
M. Natalia C. Zarycz, Patricio F. Provasi,
Stephan P. A. Sauer
Department of Chemistry
3
Citations (Scopus)
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Dive into the research topics of 'On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants'. Together they form a unique fingerprint.
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Keyphrases
Density Functional Theory
100%
Indirect Spin-spin Coupling Constants
100%
Excited States
100%
Truncation
100%
Localized Orbitals
40%
Polarization Propagator
40%
Core Properties
20%
Silane
20%
Exchange-correlation Functionals
20%
Number of States
20%
Time-dependent Density Functional Theory Calculation
20%
Coupling Constant
20%
Acetylene
20%
Ethane
20%
B3LYP
20%
Spin-spin Coupling Constants
20%
Aug-cc-pVTZ-J
20%
Ethylene
20%
Chemistry
Excited State
100%
Density Functional Theory
100%
Spin-Spin Coupling Constant
100%
Time-Dependent Density Functional Theory
33%
Methane
33%
Density Functional Theory
33%
Ethylene
33%
DFT-B3LYP Calculation
33%
Ammonia
33%