MacroQC
| Developer(s) | The research group of Uğur Bozkaya |
|---|---|
| Stable release | MacroQC 1.0.2
/ October 22, 2021 |
| Written in | C++, Fortran |
| Engine | |
| Operating system | Linux, Mac OS X |
| Type | Computational chemistry |
| License | BSD |
| Website | https://macroqc.hacettepe.edu.tr |
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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]
History
The MacroQC package takes its 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 started 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 was 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 were developed by 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 the MacroQC web page.
Capabilities
| Method | Energy | Gradient |
|---|---|---|
| SCF | RHF / UHF / ROHF | RHF / UHF |
| MP2 | RHF / UHF / ROHF | RHF / UHF |
| MP2.5 | RHF / UHF | RHF / UHF |
| MP3 | RHF / UHF | RHF / UHF |
| CCD | RHF / UHF / ROHF | RHF / UHF |
| LCCD | RHF / UHF / ROHF | RHF / UHF |
| CCSD | RHF / UHF / ROHF | RHF / UHF |
| CCSD(T) | RHF / UHF / ROHF | RHF / UHF |
| CCSD(T)Λ | RHF / UHF / ROHF | |
| OMP2 | RHF / UHF / ROHF | RHF / UHF |
| OMP2.5 | RHF / UHF / ROHF | RHF / UHF |
| OMP3 | RHF / UHF / ROHF | RHF / UHF |
| OLCCD | RHF / UHF / ROHF | RHF / UHF |
| OCCD | RHF / UHF / ROHF | RHF / UHF |
| OCCD(T) | RHF / UHF / ROHF | |
| OCCD(T)Λ | RHF / UHF / ROHF | |
| FNO-MP2.5 | RHF / UHF | |
| FNO-MP3 | RHF / UHF | |
| FNO-CCD | RHF / UHF / ROHF | |
| FNO-LCCD | RHF / UHF / ROHF | |
| FNO-CCSD | RHF / UHF / ROHF | |
| FNO-CCSD(T) | RHF / UHF / ROHF | |
| FNO-CCSD(T)Λ | RHF / UHF / ROHF | |
| EOM-CCSD | RHF / UHF | |
| EOM-CCD | RHF / UHF | |
| EOM-OCCD | RHF / UHF | |
| QDPT2 | UHF / ROHF | |
| CAS-CI | UHF / ROHF | |
| CIS | RHF / UHF | |
| FCI | UHF / ROHF | |
| LSSMF-SCF | RHF / UHF / ROHF | |
| LSSMF-MP2 | RHF / UHF / ROHF | |
| LSSMF-MP2.5 | RHF / UHF | |
| LSSMF-MP3 | RHF / UHF | |
| LSSMF-CCD | RHF / UHF / ROHF | |
| LSSMF-LCCD | RHF / UHF / ROHF | |
| LSSMF-CCSD | RHF / UHF / ROHF | |
| LSSMF-CCSD(T) | RHF / UHF / ROHF | |
| LSSMF-CCSD(T)Λ | RHF / UHF / ROHF | |
| LSSMF-OMP2 | RHF / UHF / ROHF | |
| LSSMF-OMP2.5 | RHF / UHF / ROHF | |
| LSSMF-OMP3 | RHF / UHF / ROHF | |
| LSSMF-OLCCD | RHF / UHF / ROHF | |
| LSSMF-OCCD | RHF / UHF / ROHF | |
| LSSMF-OCCD(T) | RHF / UHF / ROHF | |
| LSSMF-OCCD(T)Λ | RHF / UHF / ROHF | |
| LSSMF-FNO-MP2.5 | RHF / UHF | |
| LSSMF-FNO-MP3 | RHF / UHF | |
| LSSMF-FNO-CCD | RHF / UHF / ROHF | |
| LSSMF-FNO-LCCD | RHF / UHF / ROHF | |
| LSSMF-FNO-CCSD | RHF / UHF / ROHF | |
| LSSMF-FNO-CCSD(T) | RHF / UHF / ROHF | |
| LSSMF-FNO-CCSD(T)Λ | RHF / UHF / ROHF |
References
- ↑ "MacroQC".
- ↑ "Ugur Bozkaya Research Group".
- ↑ Bozkaya, Uğur; Ermiş, Betül; Alagöz, Yavuz; Ünal, Aslı; Uyar, Ali Kaan (2022). "MacroQC 1.0: An Electronic Structure Theory Software for Large-Scale Applications". The Journal of Chemical Physics. 156 (4): 044801. Bibcode:2022JChPh.156d4801B. doi:10.1063/5.0077823. PMID 35105088 Check
|pmid=value (help). Unknown parameter|s2cid=ignored (help) - ↑ Bozkaya, Uğur (2021). "Molint 1.0: A Framework for the Computation of Molecular Integrals and Their Derivatives for Density-fitted Methods". International Journal of Quantum Chemistry. 121 (11): e26623. doi:10.1002/qua.26623. Unknown parameter
|s2cid=ignored (help) - ↑ Servan, Süleyman Aykut; Ünal, Aslı; Hamarat, Büşra; Bozkaya, Uğur (2020). "Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet-Triplet Gaps for Charge-Transfer Compounds". The Journal of Physical Chemistry A. 124 (34): 6889–6898. Bibcode:2020JPCA..124.6889S. doi:10.1021/acs.jpca.0c04555. PMID 32786988 Check
|pmid=value (help). Unknown parameter|s2cid=ignored (help) - ↑ Alagöz, Yavuz; Ünal, Aslı; Bozkaya, Uğur (2020). "Efficient Implementations of the Symmetric and Asymmetric Triple Excitation Corrections for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation". The Journal of Chemical Physics. 155 (11): 114104. doi:10.1063/5.0061351. PMID 34551547 Check
|pmid=value (help). Unknown parameter|s2cid=ignored (help) - ↑ Ermiş, Betül; Ünal, Aslı; Soydaş, Emine; Bozkaya, Uğur (2021). "Anharmonic Force Field from Coupled-Cluster Methods and Accurate Computation of Infrared Spectra". Advances in Quantum Chemistry. 83: 139–153. doi:10.1016/bs.aiq.2021.05.003. ISBN 9780128235461. Unknown parameter
|s2cid=ignored (help)
External links
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