marcelo-mason / cccbdb-calculation-parserLinks
Pulls all geometry information from cccbdb.nist.gov for the specified chemical formula
☆9Updated 7 years ago
Alternatives and similar repositories for cccbdb-calculation-parser
Users that are interested in cccbdb-calculation-parser are comparing it to the libraries listed below
Sorting:
- C++ and Python library for Polarizable Embedding☆22Updated 10 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Many-body dispersion library☆55Updated 9 months ago
- Numerical integration grid for molecules.☆50Updated 9 months ago
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- GPU-accelerated coupled cluster with density fitting☆17Updated 7 years ago
- Open Computational Chemistry in C++☆20Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 5 months ago
- Kohn-Sham Python-based inversion Evaluation Software☆14Updated 3 years ago
- A Framework for Database Accelerated Quantum Chemistry☆10Updated 11 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- I can't believe it's NonAbelian!☆25Updated last week
- TREX I/O library☆54Updated this week
- Library first implementation of the D3 dispersion correction☆67Updated 2 months ago
- Finite element methods for electronic structure calculations on small systems☆39Updated last month
- Benchmark data for density-functional theory method development.☆15Updated last month
- ☆30Updated 5 years ago
- ☆44Updated this week
- Modular computation tool chain library☆19Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆88Updated 2 years ago
- ERKALE -- HF/DFT from Hel☆50Updated last month
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 5 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated this week
- Tools to interface ChIMES with various external codes.☆22Updated last month
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 3 years ago
- molecular point group symmetry lib☆87Updated 11 months ago
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆60Updated 5 months ago