For a molecular system, I can use mol.intor('int1e_grids', grids=coords) to compute nuclear attraction integrals for fictitious points on a grid. A similar feature doesn't exist for pbc. I realize ...

Please cite Scheie, A. "PyCrystalField: Software for Calculation, Analysis, and Fitting of Crystal Electric Field Hamiltonians", J. Appl. Cryst. 54. (2021). https ...

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This retirement calculator can help you estimate what your retirement savings will be worth in the future. It will also help you determine how much more you need to save each month to meet your ...

Recall that an indefinite integral (or antiderivative) is so called as it provides a family of solutions with a constant term. It is called indefinite as the constant \(c\) can take any real value, ...

Everybody needs a calculator. Because of this, there have been many calculators through the years, and they’re actually pretty easy to find. Most people use them to figure out stuff like how much to ...

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Abstract: To address the limitation of existing definite integral calculators in computing the integral of arc length curves, a novel methodology is introduced herein. This approach entails the ...