Questions tagged [vibrations]
Questions concerning molecular and solid vibrational modes.
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Is there a software that can do derivatives with respect to user defined vibrational modes?
I'm doing some property calculations that depend on a sum of derivatives of some quantity with respect to normal vibrational modes. I was hoping to find some physical intuition relating the type of ...
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How do you calculate a full quartic force field for anharmonic frequencies?
I am an experimental chemist interested in anharmonicity—I am particularly interested in how to calculate anharmonic frequencies. The method I have the most experience with is (generalised) second ...
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How does dimer and monomer zero point energy affect dissociation energy?
This paper by Xinchuan Huang et al. gives a calculation for the dissociation energy of a water dimer. The electronic dissociation energy (what they call $D_e$) is around 21 kJ/mol, and this is ...
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2D Infrared spectroscopy for bulk systems using molecular dynamics
There are some questions and answers (1,2) on this site regarding simple infrared and vibrational density of states calculations with molecular dynamics and there any simple algorithmic descriptions ...
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Carbon Capture Research - Force Constants & Basis Sets
Greetings Matter Modeling,
I'm researching carbon capture dynamics in the context of sorbent regeneration.
The UN IPCC Net-Zero goal requires 75 Mt-CO₂/year captured by 2030. According to the IEA, we ...
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Obtain force constants from normal modes
I am trying to reproduce an QTAIM analysis by Foroutan-Nejad et al. (https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201402177). Instead of only looking into the equilibrium ...
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Visualization of phonon modes in siesta
When I try to visualize phonon modes using vib2xsf utility in siesta (DFT code) for a nanowire system, the utility gives an error "Error reading real part of eigenvector 1 iat= ...
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