A library for performing generalized molecular response calculations: it works on top of non-orthogonal orbitals with arbitrary operators.
The formulation used is given in “A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions”.
The official Q-Chem documentation is located at https://manual.q-chem.com/5.2/Ch11.S15.html.
A plugin with build instructions is located at https://github.com/berquist/libresponse_psi4.
The installation requirements are
- CMake >= 3.0
- A reasonably modern C++ compiler. GCC at least as old as 6.x should work.
- A version of Armadillo that allows the project to compile.
- [Optional] Doxygen to build documentation.
mkdir -p build
cd build
cmake ..
make
doxygen # output in ../docs/html