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I like the API for qcop and would love to use it as a common interface for energy, hessian, and structure calculations with [Sella](https://github.com/zadorlab/sella)/ASE, similar to the current geome…
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Is there a guide, or any additional information, on fine-tuning Espaloma? (i.e. taking the general model, and then supplementing with some molecule-specific electronic structure calculations, retraini…
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### Background
For two-dimensional system in ABACUS, the parallel computation is faster along the _x_ direction. However, the vacuum layer is set in the _z_ direction in common two-dimensional materi…
xdzhu updated
1 month ago
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Hello, I am trying to perform electronic property calculations using KITEx on a system defined by a unit cell extracted from a molecular dynamics (MD) trajectory. The unit cell size is already quite s…
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### What should we add?
Can we do electronic structure for periodic calculations, such as silicon crystal, with the implemented PySCF driver in qiskit-nature? I know it can be done in PySCF. If so, a…
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We will enable the analysis of electronic structure from large-scale linear scaling calculations via the Sakurai-Sugiura method. This is likely to have two stages:
1. Output of matrices for readin…
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Dear Psi4 Developers,
Could you add an option for doing finite temperature DFT?
I find that there already exists an option for allowing fractional occupation number (FON) to accelerate SCF, so i…
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At the moment, users are expected to pull the NWChemEx repo, build it, and then be able to run electronic structure calculations (in the future we will look into better means of distributing the code …
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In my use of `effmass` in a command line, the detection of effective masses in an electronic band structure sometimes fails.
My purpose in the use of `effmass` is the quick evalution of effective m…
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Dear,
I was trying to use SHARC for the optimization of a crossing point, by linking the ORCA optimizer and Gaussian electronic structure calculations.
It turns out that the first Gaussian cal…