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an automated Reaction Search Tool

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

Version 5.4.0

Version 3.8.0

Version 3.8.0

This is another port of Ipopt to the Cmake build system for cross platform development. In the Windows version (tested on Linux, Windows). For Windows, Fortran libraries are pre-compiled with mingw-gfortran.

Linear algebra package. Contains version 3.3.7 of Eigen3 plus our own modifications to enable adjoint and transpose solve for Eigen::SparseLU. The upstream URL is http://eigen.tuxfamily.org.

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

Version 2.5.0

Repository for DaeoToolbox, a software for differential-algebraic equations with optimization criteria (DAEO).

A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications

A tool for fitting 2HDM