sokolov-group / prismLinks
Python implementation of electronic structure theories for simulating spectroscopic properties
☆18Updated last week
Alternatives and similar repositories for prism
Users that are interested in prism are comparing it to the libraries listed below
Sorting:
- ☆11Updated 7 months ago
- A Python package for wave function-based quantum embedding☆35Updated last week
- An open source program for the description of metastable electronic states in molecules.☆22Updated 5 months ago
- Hartree-Fock Python☆19Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆29Updated this week
- Pythonic electronic structure theory.☆19Updated 4 months ago
- An example to implement PBC SCF☆14Updated 7 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 8 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- MRH's research code☆25Updated this week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Donostia Natural Orbital Functional Software☆20Updated last month
- SOC integrals generator with atomic mean field approximation☆10Updated 2 months ago
- ☆13Updated 3 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆31Updated 2 years ago
- adcc: Seamlessly connect your program to ADC☆37Updated last week
- Correlation consistent Gaussian basis sets for solids☆23Updated 4 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 2 weeks ago
- Repository for PseudopotentialLibrary.org website and database☆15Updated 2 weeks ago
- Automatic MR based on PySCF☆15Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 5 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- Set of tools for trexio files☆19Updated 2 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years 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
- Coupled-cluster package written in Python.☆46Updated 2 months ago