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Other AO Integrals
As the PDF on HF showed, one also requires kinetic energy integrals and nuclear repulsion integrals. Unfortunately, I was not yet able to...
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Overlap Integrals
The first type of integrals required in quantum chemical calculations are overlap integrals. These measure the overlap between atomic...
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Atomic Basis Sets
In order to perform molecular calculations, one requires using a set of (precomputed) orbitals describing the atoms. Once again, the...
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Molecular Quantum Mechanics
Much like poly electronic atoms, there is no analytical solution to the molecular Schroedinger equation. To get a (very) good...
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Atoms and Quantum Mechanics
When dealing with molecular physics, it is best to start by giving a solid basis on its foundation. And the foundations of molecules are...
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From Local to Global – The Molecular Frame
The calculation of the overlap functions is usually done in a local frame where we place both atoms in one of the axis of the referential...
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