MacroQC

MacroQC is an electronic structure theory software for high-accuracy computations and large-scale chemical applications.^[1] MacroQC has many ab initio methods like Møller–Plesset perturbation theory (MP) and Coupled cluster (CC). Developed by Prof. Dr. Uğur Bozkaya and his research group.^[2] The distinctive features are; it uses density-fitting (DF) approximation for all methods and has analytical gradients for nearly all methods. Further, it includes molecular fragmentation methods to reach protein-like macromolecules and orbital-optimized methods.^[3]

The MacroQC package takes the origin from Bozkaya's works since 2013. Firstly, Bozkaya developed Tensors Library for efficiently treating matrices, vectors, and 3- and 4-dimensional tensors. And he started developing the DFOCC module, whose name comes from orbital-optimized CC methods with DF approximation. However, it also includes orbital-optimized MP methods. An older version of the DFOCC module is also available in the Psi4 program package. Then, Bozkaya developed LibMolInt for basis set and molecular integrals. The MolInt library provides molecular integrals and their first derivatives, over contracted Gaussian functions, for the DF methods.^[4]

After all these, Bozkaya and his team start developing the MacroQC package. Many parts of MacroQC were developed after 2019. The SCF module is the first module of MacroQC, developed by Bozkaya and Alagöz. Later, the DFOCC module has just integrated with MacroQC by Alagöz. Further, the QDPT module of Bozkaya was incorporated into the MacroQC software by Bozkaya. The QDPT module includes Quasidegenerate Perturbation Theory and Full configuration interaction (FCI) codes.^[5] Bozkaya also developed extended Koopmans' theorem (EKT), frozen natural orbitals (FNO), and pair natural orbitals (PNO) codes for MacroQC.

The core libraries of MacroQC developed by much more Yavuz Alagöz and Betül Ermiş. Alagöz developed the I/O, Timer, Memory, Master, and Options libraries with contributions from Ermiş and Bozkaya. Alagöz also improved Bozkaya’s DIIS library. Besides these Alagöz contributed to the SCF code and unrestricted triples excitation correction code for CC methods.^[6]

Betül Ermiş made contributions to the Molecule library of MacroQC and developed a geometry optimization module with Bozkaya. She also significantly extended the applicability of Bozkaya’s fragment module and initial Infrared code. She converted them into efficient APIs adding many new features to them.^[7]

Later, Aslı Ünal made contributions to MacroQC. Unrestricted coupled cluster singles and doubles (CCSD) and EOM-CCSD codes were developed by Aslı Ünal and Bozkaya. She still keeps working on developing new excited state methods for the MacroQC software. Finally, Ali Kaan Uyar has joined the MacroQC team. He is developing local methods for MacroQC, which will be available in future releases. Uyar also maintains to MacroQC web page.

• MacroQC Homepage
• Ugur Bozkaya Research Group Homepage

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