A unified framework for response theory at different levels of electronic-structure theory. Theoretical background can be found in:
- Reference [1] describes the implementation of atomic orbital (AO) density matrix-based and coupled-cluster response theories, and numerical evaluation of the AO density matrix-based response theory at Hartree-Fock level.
SymResponse is licensed under Mozilla Public License Version 2.0, see the LICENSE for more information.
SymResponse depends on libraries SymEngine and Tinned. Both of them require CMake and C++ compiler which supports C++11 standard.
Clone and build forked SymEngine library first, which has implmented derivatives for different matrix expressions.
Then clone Tinned library and build it by
setting SymEngine_DIR to the SymEngine installation or build directory.
Last, build SymResponse by setting both SymEngine_DIR and Tinned_DIR, where
the latter is the Tinned installation or build directory.
[1] Bin Gao and Magnus Ringholm "Unified framework for simulating molecular response functions of different electronic-structure models", in manuscript.