rjdirisio / pyvibdmcLinks
A general purpose library to study vibrational problems using diffusion monte carlo
☆17Updated last year
Alternatives and similar repositories for pyvibdmc
Users that are interested in pyvibdmc are comparing it to the libraries listed below
Sorting:
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 8 months ago
- Fitting potential energy surface using monomial symmetrization approach☆15Updated 2 months ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- Coupled-cluster package written in Python.☆46Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- ☆36Updated last year
- adcc: Seamlessly connect your program to ADC☆38Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆67Updated 2 months ago
- ☆19Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated 3 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- ☆100Updated 4 months 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
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- Many-body dispersion library☆56Updated last year
- Automatic MR based on PySCF☆16Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- An example to implement PBC SCF☆14Updated 7 years ago
- ☆32Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆74Updated 5 months ago
- MRH's research code☆25Updated this week
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆44Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆41Updated 2 weeks ago
- Repository for all summer program related programs☆47Updated 2 months ago
- ☆37Updated 2 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆24Updated 2 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago