Category: Schrödinger Equation
Blog Entry © Tuesday, October 29, 2024, by James Pate Williams, Jr. Second Order Quantum Mechanical Perturbation Calculation Part I
Blog Entry (c) Monday, October 28, 2024, by James Pate Williams, Jr. Two Methods of Computing the Gaussian Type Orbital 1s Integrals (Corrected Version)
Blog Entry (c) Tuesday, October 22, 2024, by James Pate Williams, Jr. Selected Exercises from “Modern Quantum Chemistry Introduction to Advanced Electronic Structure Theory” by Attila Szabo and Neil S. Ostlund (Dover Books and Kindle)
Source code for the solutions to Exercise 1.18 and 1.19.
Blog Entry (c) Sunday, October 20, 2024, by James Pate Williams, Jr. New and Improved Ab Initio Quantum Chemistry Computations Using the Simple Two Electron Systems: The Helium-Hydrogen Cation and the Hydrogen Molecule
I modified my translation of a FORTRAN program mentioned in a couple of my recent blog entries. The hybrid C/C++ source code is 1,291 lines. I find the basis set of Gaussian Type 1s Orbitals (GTO-NG) using my evolutionary hill-climber, where the GTO1s-NGs curve fit a Slater Type 1s Orbital (STO1s-NG), where N = 4 and 5 in the cation case and N = 4 in the molecule calculation. The percent errors in both cases are considerably less than 1%.
Numerical Explorations 