wmfschneider / CBE60547Links
Computational Chemistry
☆19Updated 5 years ago
Alternatives and similar repositories for CBE60547
Users that are interested in CBE60547 are comparing it to the libraries listed below
Sorting:
- Resources for teaching quantum chemistry courses in Bonn☆41Updated last month
- davidson iterative diagonalizer☆12Updated 4 years ago
- optking: A molecular geometry optimization program☆23Updated 2 weeks ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated last month
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 6 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 9 months ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 9 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 8 months ago
- The TurboGAP code☆18Updated 2 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆16Updated last week
- Tight Binding Machine Learning Toolkit☆44Updated last week
- ☆30Updated 5 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated last year
- Modular computation tool chain library☆19Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Tracking citations of atomistic simulation engines☆23Updated last week
- Many-body dispersion library☆56Updated 11 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 2 weeks ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- MOHA: MOlecular HAmiltonian☆15Updated last year
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated 3 weeks ago
- Python interface for Q-Chem☆23Updated this week