igor-1982 / xDH4GauLinks
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
Alternatives and similar repositories for xDH4Gau
Users that are interested in xDH4Gau are comparing it to the libraries listed below
Sorting:
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 7 months ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- Automatic MR based on PySCF☆15Updated 2 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated last year
- ☆27Updated 2 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Main repository for the CP-PAW code☆11Updated last week
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- SeQuant: second quantization toolkit☆16Updated 2 years ago
- ☆33Updated 11 months ago
- optking: A molecular geometry optimization program☆23Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 5 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- An ASE interface to Amesp☆12Updated last year
- Pythonic electronic structure theory.☆19Updated 4 months 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
- Geometrical Counter-Poise Correction☆11Updated 10 months ago
- MPI parallelization for PySCF☆34Updated 11 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 6 months ago
- WEST code☆24Updated 2 months ago
- Multi-collinear functional☆10Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆40Updated last month
- ☆15Updated 2 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago