Azobenzene-Cis-Trans-Transformation Molecular Simulation using LAMMPS with N.C State's Hyper Computing Cluster
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Updated
Feb 17, 2020 - DIGITAL Command Language
Azobenzene-Cis-Trans-Transformation Molecular Simulation using LAMMPS with N.C State's Hyper Computing Cluster
Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
Calculates absorption spectrum PTB7 molecule using single configuration interaction
Programs written by students in the Spring 2015 iteration of CHEM 850: Advanced Quantum Chemistry at the University of Kansas
An example python program solving Hartree-Fock equation
Siam Quantum: a compact open-source quantum simulation program
Hartree fock method implementation
A Hartree-Fock calculation demo for quantum chemistry
Lightweight (restricted) Hartree-Fock program for calculating wavefunction values
Simple Restricted Hartree Fock collaborative project
The repository contains a C++ code for the quantum molecular dynamics of the hydrogen molecule. The code can be found in the folder CODE, while a discussion of the outputs and the algorithms employed can be found in the REPORT folder.
C++ Computational Chemistry software designed mainly as a learning tool.
A project to study Hartree-Fock technique in 1-D
Simple electronic structure package.
Hartree Fock program for my own learning
Fast and simple way to electronic structure methods.
Generation of all possible electron-electron interaction Green's function corrections, and reduction into irreducible Feynman diagrams
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