The MacroQC package originated from the modules and libraries developed by Prof. Uğur Bozkaya. The starting point of MacroQC is the development of the Tensor library, which enables numerous tensor operations. The Tensor library is developed and maintained by Bozkaya since 2013. All ab initio methods and other libraries in the MacroQC package are taking advantage of the Tensor library.

The second important milestone of MacroQC is the development of the DFOCC module, which includes many perturbation theories and coupled-cluster codes. The DFOCC module is developed and maintained by Bozkaya since 2013. Recently, Aslı Ünal and Yavuz Alagöz have made contributions to the latest version of the DFOCC module. An older version of the DFOCC module is also available in the Psi4 program package ( https://psicode.org ).

The third important milestone of MacroQC is the development of the basis set and the molecular integrals libraries (Molint framework) by Uğur Bozkaya in 2019-2021 ( https://doi.org/10.1002/qua.26623 ). The Molint library provides molecular integrals and their first derivatives, over contracted Gaussian functions, for the density-fitted methods.

Development of the MacroQC software officially started in 2019. The skeleton of the software is built by Bozkaya, Ermiş, and Alagöz. The first module of MacroQC, developed by Bozkaya and Alagöz, is the SCF module. Later, Bozkaya’s DFOCC module is integrated with MacroQC by Alagöz. Further, the QDPT module of Bozkaya, which includes Quasidegenerate Perturbation Theory and FCI codes, was incorporated into the MacroQC software by Bozkaya. Bozkaya also developed EKT, FNO, and PNO codes for MacroQC.

Yavuz Alagöz and Betül Ermiş made important contributions to the MacroQC package. They are involved in the development of many core libraries. Yavuz Alagöz contributed to the SCF code and unrestricted (T) code. Alagöz developed the I/O, Timer, Memory, Master, and Options libraries of MacroQC with contributions from Ermiş and Bozkaya. Further, Alagöz converted Bozkaya’s DIIS codes into an efficient library.

Betül Ermiş made contributions to the Molecule library of MacroQC, which is responsible for parsing molecular geometry and other related issues. She also developed a geometry optimization module with Prof. Bozkaya. Ermiş significantly extends the applicability of Bozkaya’s initial Infrared code and converts it into an efficient API adding many new features to it. Betül Ermiş made substantial contributions to Bozkaya’s fragment module and converted it into an efficient API adding many new features.

Aslı Ünal made contributions to the MacroQC package. Unrestricted CCSD and EOM-CCSD codes were developed by Ünal and Bozkaya. She keeps work on developing new excited-state methods for the MacroQC software. Finally, Ali Kaan Uyar has joined the MacroQC team. He is the primary developer of our web page, and he is developing local methods for MacroQC, which will be available in future releases.