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 9 months ago
- Automatic MR based on PySCF☆16Updated last month
- ☆29Updated 4 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- optking: A molecular geometry optimization program☆25Updated 3 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Updated 2 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆39Updated 6 years 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
- An interface program between Gaussian and CFour.☆13Updated 2 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- ☆15Updated 3 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆26Updated last week
- Gauge-including magnetically induced currents.☆31Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 5 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Pythonic electronic structure theory.☆21Updated last week
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 7 months ago
- ☆30Updated 5 years ago
- An ASE interface to Amesp☆12Updated 2 years ago