1234zou / MOKIT
Orbital transfer and automatic multi-reference calculation for quantum chemistry
☆37Updated last week
Alternatives and similar repositories for MOKIT:
Users that are interested in MOKIT are comparing it to the libraries listed below
- Python tools to handle CP2K output files☆37Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 6 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 8 months ago
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆71Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆88Updated 4 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆37Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆35Updated 5 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆51Updated last week
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆26Updated last year
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- AI-enhanced computational chemistry☆77Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- cp2k postprocessing tools☆65Updated last week
- ☆19Updated 2 weeks ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated last week
- A Computational Chemistry DataBase☆36Updated 3 years ago
- ☆28Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 7 months ago
- ☆25Updated 2 years ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 2 weeks ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- MRH's research code☆21Updated this week
- Coupled-cluster package written in Python.☆37Updated last month
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 2 weeks ago
- Gauge-including magnetically induced currents.☆28Updated last year
- A... M... L...☆47Updated 3 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 11 months ago