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How to build cartesian representations of spherical Gaussian basis functions?

Following Helgaker et al. in "Molecular Electronic-Structure Theory" a real valued spherical harmonic GTO can be written as \chi_{\alpha_{nl}lm}^{GTO}=N_{\alpha_{nl}lm}^{GTO}S_{lm}e^{-\...
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Future and limitations of DFT

1 - To what extent is DFT is useful if one wants to understand questions, such as topological quantum computing? Is DFT a good starting point if one is interested in studying aspects of condensed ...
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ORCA: Dipole moment of LiH from SP calculation

Dipole moment in Quantum Mechanicl I dare to expand the answer of wzkchem5, taking into account how I understood (with some math). The dipole moment of molecular system (which is described by wave ...
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ORCA: Dipole moment of LiH from SP calculation

As suggested by Tyberius, I now expand my comment into an answer. The true charge density of a molecule is a sum of nuclear and electronic contributions. While the former is a sum of delta functions (...
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Textbooks for electronic structure theory

I read Electronic Structure Basic Theory and Practical Methods by Richard M. Martin, University of Illinois, Urbana-Champaign. Here is the link Electronic structure
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