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Results tagged with integrals
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user 4657
For 1- and 2-electron integrals in electronic structure calculations, before Hartree-Fock or some other type of self-consistent-field calculation, or the integral transformation which is done after HF or SCF.
6
votes
1
answer
1k
views
How to compute the overlap matrix in Python
I want to calculate the overlap integral (S), I made the code, but it is only worked when I use a basis function that describe 1s and when I include 2s orbital, I start to get error.
The First Problem …
- 1,652
8
votes
1
answer
157
views
How to read data from an input and form two-electrons integral?
I am doing a code that can calculate the hartree-fock energy. I want to form the two-electrons integral by reading the data from the input like this one below. The first four number are the indices o …
- 1,652