Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

2005 ◽  
Vol 105 (11) ◽  
pp. 4009-4037 ◽  
Author(s):  
Andreas Dreuw ◽  
Martin Head-Gordon
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Methods ◽  
Large Molecules

scholarly journals Динамические поляризуемости двухатомных молекул: сравнение методов ab initio и теории функционала плотности с методом замещенной функции Грина теории квантового дефекта

2019 ◽  
Vol 127 (11) ◽  
pp. 736
Author(s):  
А.С. Корнев ◽  
К.И. Суворов ◽  
В.Е. Чернов ◽  
И.В. Копытин ◽  
Б.А. Зон
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Density Functional ◽  
Ab Initio Methods ◽  
Test Results ◽  
Dft Methods ◽  
Functional Theory ◽  
Frequency Dependent ◽  
Quantum Defect Theory ◽  
Ab Initio And Dft

The quantum defect theory is used to test the accuracy of ab initio methods and density functional theory (DFT) in calculating the frequency-dependent polarizabilities of diatomic molecules. We confine ourselves to testing only those variants of these methods that are most accurate for calculating static polarizabilities. The test results show that one of the main errors of the ab initio and DFT methods is associated with inaccuracies in determining the energies of excited states, where frequency-dependent polarizabilities have resonance maxima.

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