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Questions tagged [td-dft]

Questions related to Time-dependent density functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials.

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TD-DFT analysis using Gaussian

For the Pentacene molecule, there is an absorption chance in the range of 400nm-650nm that I can’t view by using TD-DFT analysis [![using Gaussian][1]][1] software. I tried different number of states ...
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1answer
577 views

Is there a relation between transition density and density differences?

When I have an excited state, is there a relation between the transition density associated with this electronic transition and the density difference between the excited state density and the ground ...
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Excited-states properties with traditional density functional theory

Recently I was shown the book "Density Functional Theory II, Relativistic and Time Dependent Extensions" by Nalewajski in which a chapter from E. K. U. Gross et al. is printed. [1] This chapter ...
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1answer
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Calculating singlet-triplet gap and open-shell singlet character

I am trying to calculate the singlet-triplet energy gap ($S_0-T_1$) of a conjugated system (18 atoms). For the singlet $S_0$ state, assumed to be closed shell, the Gaussian options were ...
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How to Calculate Transition Dipole Moment from Two Known Wavefunctions

I am interested in calculating the transition dipole moment (TDM) from the information from two wavefunctions of different states. This is somewhat similar to calculating the molecular dipole moment ...
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2answers
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How to interpret orbital transition in TDDFT?

Consider the following TDDFT run with GAMESS: ...
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1answer
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How to interpret TD-DFT results for finding λmax and amplitude

I am trying to understand how to interpret the TDDFT results ( I know there is another post for this but it does not answer my question ). Here is part of the result from GAMESS: I downloaded ...
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1answer
1k views

Which is most reliable excitation energy: LUMO-HOMO energy or TD-DFT excitation energies?

After running a TD-DFT , we can calculate the HOMO-LUMO difference and then calculate the the excitation energy. Another approach is just simply pick the energies calculated in the TD-DFT and use ...
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Interpretation of TD-DFT results

For the first time I'm doing TD-DFT calculations (wB97XD functional) in Gaussian 09 for an open-shell system and the results look like the hell of a mess for me. The molecule is rather big, so I ...
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How to Locate the Excited State Dipole Moment in Turbomole Output (TD-DFT)

I want to calculate the dipole moment for the first excited state with a Q.C. program (TURBOMOLE: TD-DFT). The calculation lists the following output: ground state total dipole moment: ...