Questions tagged [basis-sets]

For questions about the usage and construction of electronic structure basis sets.

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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 ...
Phill McGee's user avatar
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Help with Mathematica for optimizing a Gaussian basis set for a hydrogen atom in a magnetic field

This is a follow-up to my previous question: Optimal Gaussian basis set for hydrogen atom in magnetic field Brief description of the problem I would like to find the ground and excited states of the ...
Mam Mam's user avatar
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How to choose the orientation of basis functions in a Gaussian calculation?

I am trying to run a g09 calculation for a D5h symmetric molecule using the HF/LANL2DZ level of theory. The molecule is pentagonal planar in geometry, and I would like to visualize the canonical ...
Kevin Freddo's user avatar
2 votes
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SIESTA basis set optimization (Enthalpy vs total energy)

Using SIESTA for bulk Si (not optimized, downloaded from materialsproject.org), I am trying to optimize the DZP basis set using the PAO.EnergyShift parameter. ...
Mohamed Saleh's user avatar