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A library for solving (linear) response equations in quantum chemistry

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libresponse

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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”.

Usage

Q-Chem

The official Q-Chem documentation is located at https://manual.q-chem.com/5.2/Ch11.S15.html.

Psi4

A plugin with build instructions is located at https://github.com/berquist/libresponse_psi4.

Build

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

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A library for solving (linear) response equations in quantum chemistry

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  • C 60.1%
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