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About Fundamentals of Molecular Integrals Evaluation
This document provides an introduction to the fundamentals of evaluating molecular integrals, which are the matrix elements of the Hamiltonian operator used in quantum chemical calculations. It discusses the use of Gaussian type orbital basis functions and covers the calculation of key integral types - overlap integrals, kinetic energy integrals, nuclear attraction integrals, and electron repulsion integrals. Practical methods for numerically computing the electron repulsion integrals are also introduced.
Detailed Information
| Author: | ['Marko Mitić'] |
|---|---|
| Publication Year: | 2016 |
| Pages: | 37 |
| Language: | English |
| Format: | |
| Price: | FREE |
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