wasserman-group / n2vLinks
n2v: Density-to-potential Inversion Suite
☆23Updated 3 years ago
Alternatives and similar repositories for n2v
Users that are interested in n2v are comparing it to the libraries listed below
Sorting:
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last week
- Open Orbital Optimizer☆28Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated this week
- Pythonic electronic structure theory.☆19Updated 4 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
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 5 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- adcc: Seamlessly connect your program to ADC☆37Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆40Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Automatic MR based on PySCF☆15Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- Kohn-Sham Python-based inversion Evaluation Software☆14Updated 3 years ago
- Donostia Natural Orbital Functional Software☆20Updated last month
- optking: A molecular geometry optimization program☆23Updated last month
- ☆11Updated 7 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆21Updated last year
- Tracking citations of atomistic simulation engines☆24Updated last week
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆21Updated this week
- Hartree-Fock Python☆19Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆29Updated this week
- SOC integrals generator with atomic mean field approximation☆10Updated 2 months ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago