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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Is a D-Wave quantum computer able to do TD-DFT calculations?
I was reading this paper (Computing molecular excited states on a D‑Wave quantum annealer) and wondering if I can make a QUBO model for the equations used in the TD-DFT energy calculation for the ...
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Calculating vertical excitation energies at the DLPNO-STEOM-CCSD Theory level
I want to calculate the vertical excitation energy using the DLPNO-STEOM-CCSD method, on molecules previously optimized using TD-DFT. the parameters being used are as follows:
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Does it make any sense to run a TD-DFT calculation with Finite-Temperature SCF active?
I recently received the task to investigate what is happening in a fluorescent molecule in different temperatures. How the electronic population is changing and how is this affecting the electronic ...
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Core-valence separation (CVS) keyword in MRCC program [closed]
I am interested in using the CVS option in CI calculations to get core-excited states. I tried to use the MRCC program which possesses this option according to the manual (cvs=...). I performed some ...
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Quantum Chemistry software that can calculate nonadiabatic coupling vectors between excited states using DFT/TDDFT
I am looking for software that can calculate the first-order non-adiabatic coupling vector $$\vec \tau_{ij}=\langle \varphi_i|\nabla_R\varphi_j\rangle$$ between excited electronic singlet states using ...
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What is the lifetime of propane at standard conditions transitioning from an excited rotational state back to ground state? [closed]
I am a retired microwave engineer (88 yrs old) and have not had the opportunity to study or learn anything about quantum physics. I designed and built radars for the military.
We found a claim that ...
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Optimise S1 geometry with CASSCF in ORCA
I'm trying to optimise the excited state of benzene using ORCA 5.0.1 software.
I've already optimised the $S_0$ geometry with CAS-SCF[6,5] with the following input file
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How to plot emission spectrum using gaussian?
I'm trying to learn how to plot emission spectrum for my system, but, as an initial test case, I'm trying to do this for methane.
I calculated the optimized geometry of the ground state, then I ...
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Is this method of obtaining only the exact "first excited state" density correct, under select conditions that makes it mathematically non-ambiguous?
(For context, see my other question here; this has been disproven (albeit contestedly), and is not even well-defined in the first place, so I'm going to ask a slightly different (and well-defined) ...
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Is this method of obtaining only the exact "other" densities, and no other properties w.l.o.g, correct?
In Kohn-Sham DFT, the exact density of the ground-state wavefunction is given by summing the squares of the filled K-S orbitals.
Suppose now that one only needs the exact density (and nothing else w.l....
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Do the orbital energies of ground-state Dyson orbitals exactly capture arbitrary excitation energies and/or ionisation potentials/electron affinities?
According to an answer to my question on whether the Kohn-Sham orbital energies theoretically exactly capture arbitrary ionisation potentials and/or excitation energies, the answer is no for both ...
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Closed-form expression for excitation energies, given the exact XC functional
In an answer to my question regarding the theoretical rigour in computing excitation energies using only the Kohn-Sham orbital energies, the rigour turned out to be nonexistent.
After looking this ...
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Question on generalised Kohn-Sham "band gap"
It is often said that the optical band gap, i.e. the first excitation energy, of a species is exactly equal to the difference between the (Kohn-Sham) HOMO and LUMO. This would mean that the state of ...
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Excited states of Lithium in MOLPRO
I am trying to run an exciation energy calculation for a lithium atom. Is there a way to force the initial HF calculation to follow a specific excited state configuration, i.e. to skip or leave some ...
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Vertical transition, 0-0 transition, and experimental spectra
I am currently working on a machine learning with spectroscopy. I had learnt about the Franck-Condon principle and the vibronic coupling in photochemistry courses in my undergraduate lectures. However,...
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Any software that could do surface hopping?
I am trying to understand how to do the time-dependent simulation of the electron transfer, I find that the popular method is surface hopping, but I am not sure if there is any software that could ...
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STEOM-DLPNO-CCSD [closed]
I have to calculate the S1 - T1 energy gap using coupled cluster (STEOM-DLPNO-CCSD) in ORCA. The output file contains only singlet energies.
IROOT=... (no notation singlet or triplet).
I tried adding &...
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Calculating Core-Level Binding Energies (XPS) using DFT
I'm pretty new to DFT calculations but I'm trying to learn how to do X-ray photoelectron spectroscopy (XPS) calculations, particularly for open-shell molecular systems in common non-periodic DFT codes....
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Transition dipole moment derivative TURBOMOLE [closed]
I am trying to calculate transition dipole moment derivatives using Turbomole 7.3. For some reason, and although I think I included the neccessary keywords to perform such a calculation, they are not ...
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Is it reasonable to calculate TDDFT excitation energies at a geometry optimized with a different method?
I am working on a project where I have to calculate the TDDFT excitation energies of organic molecules (to compare to the experimental UV/visible i.e. optical absorption spectrum). Now, if I ...
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Calculating the excited state dipole moment
I am trying to calculate the dipole moment of an excited state, using "Gaussian" software. My input commands were:
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How can I calculate the energy gap between the singlet and triplet state using ORCA?
I came across this publication that calculates the $S_1$ - $T_1$ energy gap using TDDFT as implemented in Gaussian. I would like to do the same using ORCA. Im extremely new to ORCA and local orbital ...
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Accurate electron-hole localization for charge-transfer transitions
I'm studying the nature of electronic excitation in conjugated organic dyes.
To define the donor and acceptor part I've run TDDFT and CIS calculation, they both gave similar set of configurations for ...
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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. ...
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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 ...
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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 ...
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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 ...
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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 ...
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What are the recent developments of GW@BSE to simulate the excited properties of materials?
A twin question related to the TDDFT method is asked in another post. But any comparisons between both methods in recent developments are welcome.
The time-dependent density functional theory (TDDFT) ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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