Reading FCHK, WFN, and WFX files and computing properties.
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Updated
Jul 2, 2024 - C++
Reading FCHK, WFN, and WFX files and computing properties.
Integral library multiplexer for electronic structure theory
Extension library for internal quantum-chemical calculations, provides GW-BSE modules and support for exciton dynamics.
Quantum Monte Carlo
library for high performance evaluation of quantum chemistry methods through quadrature schemes
Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
A C++ implementation of an OFDFT based molecular force field model.
Fast and simple way to electronic structure methods.
wxMacMolPlt is a graphical user interface principally for the GAMESS program
DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can be found in https://sites.google.com/site/jmsolanoalt/home/software/denstoolkit.
Mirror of the official repository at https://urania.chem.washington.edu/chronusq/x2chem.git
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