liu-chunzhang / an_introductory_tutorial_of_quantum_chemistryLinks
☆11Updated 3 years ago
Alternatives and similar repositories for an_introductory_tutorial_of_quantum_chemistry
Users that are interested in an_introductory_tutorial_of_quantum_chemistry are comparing it to the libraries listed below
Sorting:
- Python interface for Q-Chem☆23Updated 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
- Syntax highlighting for Orca input files in vim☆15Updated 3 years ago
- Simple Hartree-Fock codes in Python, C++, fortran☆15Updated 7 years ago
- MPI parallelization for PySCF☆34Updated 11 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 8 months ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated last year
- A Python script for rendering cube files generated by Psi4☆19Updated 6 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- ☆34Updated 3 weeks ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- JIT-compiled GPU kernels for quantum chemistry☆23Updated 2 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated 3 weeks ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 8 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Machine-learning quantum mechanics☆10Updated 5 years ago
- Automatic MR based on PySCF☆16Updated 2 weeks ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 8 years ago
- Learning Machine Learning☆14Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated 2 weeks ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆21Updated last year
- Repository for all summer program related programs☆47Updated 2 months ago
- Hartree-Fock Python☆19Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- SOC integrals generator with atomic mean field approximation☆10Updated 3 months ago