Questions tagged [computational-chemistry]

For questions about computational chemistry.

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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. ...
6
votes
0answers
56 views

Two-stage unbinding & binding energies with DFT

I'm trying to calculate the stability of the product of a coordinate bonding process of molecules A and B in the polarizable continuum solvent model (PCM, solvent set to water). I'm getting energies ...
5
votes
0answers
54 views

Understanding emission spectra using TDDFT calculation

I did a TDDFT calculation to get the emission spectra of my molecule. Here are the first five roots for the emission calculation: ...
5
votes
0answers
73 views

What is the relation between enthalpy, ionisation potential, internal energy and HOMO/LUMO?

Is there any relation between enthalpy, ionisation potential, internal energy and HOMO/LUMO? I am dehydrogenating a molecule and I need to study the enthalpy of dehydrogenation. If I get any relation ...
2
votes
0answers
21 views

Calculating emission spectrum of organic compounds by DFT. Can someone elaborate in terms of calculating it for aggregatrion induced emission?

I am planning for the calculation of emission spectra of organic compounds showing the phenomenon of aggregation-induced emission (AIE). Can someone help me get started?