jevandezande / spectraLinks
A package for plotting and manipulating 1D spectra
☆11Updated last year
Alternatives and similar repositories for spectra
Users that are interested in spectra are comparing it to the libraries listed below
Sorting:
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated 10 months ago
- ☆23Updated last week
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- interacting Dynamic Electrons Approach☆27Updated last month
- Basis set optimization library for quantum chemistry☆35Updated last month
- for Quantum Crystallography☆26Updated 3 weeks ago
- optking: A molecular geometry optimization program☆23Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Tracking citations of atomistic simulation engines☆23Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- A Basic Symmetry Module (Python)☆17Updated 4 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- ☆31Updated 11 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated 3 weeks 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
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 weeks ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆13Updated last week
- Gauge-including magnetically induced currents.☆28Updated last year
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Geometrical Counter-Poise Correction☆11Updated 8 months ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 6 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- ☆14Updated 2 months ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆16Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago