A Python module for scripting with Q-Chem
-
Updated
Aug 16, 2022 - Python
#
molecular-physics
Here are 9 public repositories matching this topic...
My IDL libraries covering various topics related to spectroscopy, radiative transfer, theory of stellar atmospheres and numerical methods in general.
-
Updated
Apr 4, 2025 - IDL
A streamlined quantum chemistry program for atoms and diatomics.
simulation modeling tuna computational-chemistry molecular-simulation quantum-chemistry theoretical-physics quantum-chemistry-programs molecular-modeling theoretical-chemistry quantum-chem molecular-physics
-
Updated
Oct 14, 2026 - Python
A user-friendly quantum chemistry program for diatomics.
-
Updated
Aug 9, 2025 - Python
Alkaline-Earth monoflouride molecular hyperfine structure calculator
hyperfine-structure molecular-physics hyperfine molecular-energy-levels rotational-structure nuclear-schiff-moment molecular-hyperfine
-
Updated
Sep 14, 2026 - C++
Personal blog.
algorithms computational-chemistry physical-chemistry atomic-physics theoretical-chemistry molecular-physics
-
Updated
Jan 3, 2022 - HTML
Year-by-year bibliography of theoretical chemist Hans-Joachim Werner’s publications (1976–2026), covering local correlation methods, explicitly correlated F12 theory, and the Molpro quantum chemistry program.
quantum-mechanics scientific-computing quantum-chemistry ab-initio scientific-publications quantum-physics scientific-research scientific-software quantum-simulation molpro molecular-physics hans-joachim-werner
-
Updated
Oct 13, 2026
Electron-impact rotational excitation of asymmetric-top molecular ions
-
Updated
Aug 7, 2026 - Perl
qsolver — High-accuracy Fortran solver for bound and resonant states in single- and coupled-channel radial Schrödinger equations
fortran quantum-mechanics computational-physics schrodinger-equation spectral-methods coupled-channels resonances molecular-physics complex-scaling
-
Updated
Oct 8, 2026 - Fortran
Add this topic to your repo
To associate your repository with the molecular-physics topic, visit your repo's landing page and select "manage topics."