ipudu / SCFpyLinks
π Simple restricted Hartree-Fock code in Python
β36Updated 6 years ago
Alternatives and similar repositories for SCFpy
Users that are interested in SCFpy are comparing it to the libraries listed below
Sorting:
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulationsβ23Updated 4 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfacesβ72Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+β41Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of moleβ¦β73Updated 2 weeks ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.β67Updated 4 years ago
- β44Updated this week
- Repository for all summer program related programsβ45Updated 2 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.β37Updated 8 months ago
- adcc: Seamlessly connect your program to ADCβ35Updated last month
- ASE density-functional tight-binding calculatorβ66Updated 4 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.β97Updated 7 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integralsβ82Updated 11 months ago
- Molecular structure optimizerβ118Updated 2 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.β54Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)β37Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysisβ32Updated 2 months ago
- β25Updated 3 years ago
- code for single-ended and double-ended molecular GSMβ58Updated 2 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis setβ36Updated 6 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realizationβ62Updated last year
- β51Updated this week
- β59Updated 5 months ago
- Course material for an undergraduate quantum chemistry lab classβ49Updated 9 months ago
- Many-body dispersion libraryβ54Updated 8 months ago
- β30Updated last year
- Crawford's Quantum Chemistry Exercises by Python approachβ30Updated 2 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systemsβ97Updated 3 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistryβ70Updated 3 weeks ago
- Python implementation of Tully's Fewest Switches Surface Hoppingβ18Updated this week
- β31Updated 5 years ago