Obara-Saika molecular integral code sandbox.
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Updated
Jun 1, 2021 - Python
Obara-Saika molecular integral code sandbox.
An improved MOPAC 7 capable of COSMO calculation to some extent
This repository contains Python scripts for manipulating files in "xyz" format
a Python3 library for ML modeling materials properties
Lightweight (restricted) Hartree-Fock program for calculating wavefunction values
an experimental grid based 1D SCF+SDCI program
Set of programs developed in IgorPro for the numerical solution of the radial-nuclear equation for diatomic molecules, to obtain the energy levels and the wavefunctions for the rotation-vibration states. In the related research, these programs were used for H2 and isotopologues.
Computing electron transfer matrix element using NWChem
Solutions for IBM Quantum Challenge Africa 2021
Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.
A python library to parse, operate and present datasets generated by density functional theory codes
Batch job processor for Psi4 (Windows).
Public portion of COE 3803 "Data Analytics for Engineers" course at Georgia Tech.
Ground State Energy of BeH2 at different bond lengths using VQE
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