schuurman-group / graciLinks
General Reference Configuration Interaction package
☆14Updated this week
Alternatives and similar repositories for graci
Users that are interested in graci are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated last week
- Tracking citations of atomistic simulation engines☆26Updated last week
- ☆12Updated 9 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 9 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated 2 months ago
- Repository for all summer program related programs☆47Updated 3 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 7 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 6 months ago
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆19Updated 2 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated last month
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 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
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…