Questions tagged [excited-states]

Refers to an atom or molecule with an electronic configuration in a higher than normal energy state than it's ground-state. The excited-state may relax radiatively or non-radiatively.

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7
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0answers
50 views

Excited states using ORMAS flag in GAMESS

I am trying to calculate the excited states using single reference CISD on $\ce{CH3OH},$ using ORMAS' CI-X option in GAMESS. As a test example I am using the $\ce{CH3OH}$ that has 2 core, 7 occ. ...
15
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3answers
427 views

Can you estimate the electronic excited state lifetime of a molecule?

I want to estimate the lifetime of an electronic excited state. Lets assume there is only radiative coupling via spontaneous emission from this state to the ground state. I can optimize the excited ...
6
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2answers
179 views

Excited state normal mode frequency doesn't match for NH3

I am trying to optimize the geometry of excited state NH3 and get the corresponding normal modes for excited states. I am trying to get the frequencies as mentioned in this reference. They claim to ...
8
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1answer
71 views

Optimization and vibrational analysis of excited state CO using GAMESS

I am facing some problems in performing HESSIAN analysis on excited states of molecules: I am testing it out with CO. My input file to GAMESS is pasted below. Could ...
11
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1answer
421 views

How to understand the spin of exciton?

In very recent years, exciton physics has been intensively explored as the emergence of 2D materials. Exciton is a bound electron-hole pair and is bosonic, namely hosting an integer spin. My first ...
12
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0answers
84 views

What are the recent developments of GW@BSE to simulate the excited properties of materials?

The time-dependent density functional theory (TDDFT) and the many-body perturbation theory (GW@BSE) methods are considered as the two most popular and successful methods to describe the excited-stated ...
16
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0answers
103 views

What are the recent developments of TDDFT to simulate the excited properties of materials?

The time-dependent density functional theory (TDDFT) and the many-body perturbation method (GW@BSE) are considered as the two most popular and successful methods to describe the excited-stated ...
6
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0answers
59 views

Photoemission Spectra of Solids

I know that in non-periodic codes such as Gaussian the fluorescence spectra of molecule can be calculated in the following manner. Relax geometry TD-DFT to find excited state Relax excited state ...
13
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1answer
116 views

What progress has been made in modelling photocatalytic reactions on semiconductor surfaces?

For example, are there any methods to allow for modeling of photo-oxidation or photo-reduction of a compound on a semiconductor surface? It appears there has been a lot of work on the bulk properties ...
19
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2answers
275 views

What methods are available for excited state calculations in solids?

In the spirit of a succint answer (3 paragraphs maximum) to create a useful resource, what are the types of excited state calculation available for solids? Please add to the list: Quasiparticle ...
10
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2answers
173 views

Is there an example where TD-DFT fails to provide sufficient accuracy for a small system, where RI-CC2 is sufficient?

Time-dependent density functional theory (TD-DFT) is considered to be more efficient (in terms of its accuracy/speed ratio) than alternatives such as the approximate coupled-cluster singles and ...
15
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1answer
123 views

What methods can be used to calculate excited-states in molecular crystals?

In periodic systems plane-wave basis functions are often used. In a previous question on this site it was questioned if plane-wave basis-sets are reliable for modeling adsorption-processes The ...