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 last week
- Automatic MR based on PySCF☆16Updated last week
- ☆29Updated 6 months ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated last year
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Updated last week
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- Pythonic electronic structure theory.☆23Updated this week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 5 years ago
- ☆10Updated last year
- optking: A molecular geometry optimization program☆26Updated 5 months ago
- A Computational Chemistry DataBase☆45Updated 4 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Main repository for the CP-PAW code☆11Updated 2 months ago
- Gauge-including magnetically induced currents.☆31Updated 2 years ago
- ☆21Updated 4 years ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- MPI parallelization for PySCF☆34Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆45Updated 9 months ago
- WEST code☆31Updated 5 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated last year