piecuch-group / cct3Links
CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to CCSDt defining the CC(t;3) approach.
☆13Updated 2 years ago
Alternatives and similar repositories for cct3
Users that are interested in cct3 are comparing it to the libraries listed below
Sorting:
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated 2 weeks ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated 2 weeks ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last week
- GMTKN test sets in python☆11Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 10 months ago
- Donostia Natural Orbital Functional Software☆22Updated this week
- Gold-Standard Chemical Database 138 (GSCDB138)☆30Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years ago
- Automatic MR based on PySCF☆16Updated 2 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 7 months ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- Pythonic electronic structure theory.☆21Updated last week
- Hartree-Fock Python☆20Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- MPI parallelization for PySCF☆34Updated last year
- MRH's research code☆25Updated this week
- SOC integrals generator with atomic mean field approximation☆10Updated 5 months ago
- Python interface for Q-Chem☆24Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- ☆13Updated 2 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆23Updated last month