The electronic excited states of a model organic endoperoxide: A comparison of TD-DFT and ab initio methods

2007 ◽  
Vol 446 (4-6) ◽  
pp. 262-267 ◽  
Author(s):  
Inés Corral ◽  
Leticia González
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Methods ◽  
Electronic Excited States ◽  
Td Dft

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

Electronic excited states of chromium and vanadium bisarene complexes revisited: interpretation of the absorption spectra on the basis of TD DFT calculations

2014 ◽  
Vol 43 (47) ◽  
pp. 17703-17711 ◽  
Author(s):  
Sergey Ketkov ◽  
Nikolai Isachenkov ◽  
Elena Rychagova ◽  
Wen-Bih Tzeng
Keyword(s):  
Dft Calculations ◽  
Absorption Spectra ◽  
Excited States ◽  
Time Dependent ◽  
Electronic Excited States ◽  
Td Dft ◽  
Rydberg Transitions

The influence of the (η6-arene)2M (M = Cr, V, Cr+) composition on parameters of intravalency and Rydberg transitions is explained on the basis of time-dependent DFT.

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.

The 1A1 electronic excited states of H2CS: an ab initio MRD CI study

1991 ◽  
Vol 183 (3-4) ◽  
pp. 204-208 ◽  
Author(s):  
M. Hachey ◽  
F. Grein ◽  
R.P. Steer
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Electronic Excited States
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