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psi4 / packages / pygau2grid 1.3.1

D.G.A. Smith's C-based python module for fast computation of a Gaussian and its derivative on a grid

Installers

  • osx-64 v1.3.1
  • linux-64 v1.3.1

conda install

To install this package run one of the following:
conda install psi4::pygau2grid
conda install psi4/label/dev::pygau2grid

Description

A collocation code for computing gaussians on a grid of the form: out_Lp = x^l y^m z^n \sum_i coeff_i e^(exponent_i * (|center - p|)^2) , where the returned matrix dimension are the angular momentum (L) by number of requested points (p).


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