SCM-NV / nano-qmflowsLinks
Package containing several workflows to compute molecular properties for nanomaterials
☆12Updated last year
Alternatives and similar repositories for nano-qmflows
Users that are interested in nano-qmflows are comparing it to the libraries listed below
Sorting:
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated 10 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- ☆15Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- 2017-09-26 Linux source.☆14Updated 3 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- Tutorials showcasing various capabilities of Libra☆23Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 5 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- ☆23Updated last year
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆13Updated 4 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- ☆19Updated 6 months ago
- Tracking citations of atomistic simulation engines☆23Updated this week
- Manager for first-principles calculations☆18Updated last week
- A Python script for rendering cube files generated by Psi4☆17Updated 3 months ago
- ☆18Updated 6 years ago
- Pythonic electronic structure theory.☆18Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Generator of polynomial machine learning potentials☆15Updated 3 weeks ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago