grimme-lab / std2Links
std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
☆50Updated 3 months ago
Alternatives and similar repositories for std2
Users that are interested in std2 are comparing it to the libraries listed below
Sorting:
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆65Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- ☆36Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 2 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 3 weeks ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- ☆33Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- Tutorials showcasing various capabilities of Libra☆24Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- ☆52Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- Framework for Molecular Aggregate Excitation☆30Updated 2 months ago