New answers tagged quantum-chemistry
9
votes
Accepted
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^{-\...
- 522
5
votes
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 ...
- 3,938
5
votes
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 ...
- 357
9
votes
Accepted
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 (...
- 6,418
4
votes
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
- 1,450
5
votes
When is coupled cluster preferred over DFT?
Coupled cluster is theoretically more accurate that DFT, as it's limiting behaviour is an exact solution to the Schrödinger equation. By limiting behaviour, I mean including all possible excitations (...
- 503
10
votes
Textbooks for electronic structure theory
(We should add short descriptions to each of these as well as any new additions. Additionally, it would be good to break this list into categories, e.g. general, DFT, post-HF and many-body theories):
...
Top 50 recent answers are included