bytedance / FermiNet_with_ECPLinks
An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.
☆16Updated 2 years ago
Alternatives and similar repositories for FermiNet_with_ECP
Users that are interested in FermiNet_with_ECP are comparing it to the libraries listed below
Sorting:
- Repository for all summer program related programs☆47Updated 5 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆74Updated 3 months ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆43Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- PySCF with auto-differentiation☆91Updated last week
- ☆60Updated 6 months ago
- MPI parallelization for PySCF☆34Updated last year
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- A fully autodifferentiable and variational HF☆43Updated 5 years ago
- A Python package for wave function-based quantum embedding☆37Updated last month
- An example to implement PBC SCF☆14Updated 7 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 10 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆50Updated last month
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆67Updated 2 weeks ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- Coupled-cluster package written in Python.☆46Updated last month
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆109Updated last year
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 5 years ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- Simple Hartree-Fock codes in Python, C++, fortran☆15Updated 7 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆29Updated 8 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- A library of density matrix embedding theory (DMET).☆37Updated 11 months ago