MacroQC

MacroQCDeveloper(s)| The research group of Uğur Bozkaya

|

Stable release|

MacroQC 1.0.2 / October 22, 2021; 4 years ago (2021-10-22)

Written in| C++, Fortran
Operating system| Linux, Mac OS X
Type| Computational chemistry
License| BSD
Website| https://macroqc.hacettepe.edu.tr

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]

## Contents

* 1 History
* 2 Capabilities
* 3 References
* 4 External links

## History

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.

## 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 |
For all gradient methods ionization potentials via EKT are available.

## References

1. ↑ "MacroQC". https://macroqc.hacettepe.edu.tr/.
2. ↑ "Ugur Bozkaya Research Group". https://bozkaya.hacettepe.edu.tr/.
3. ↑ 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: 044801. doi:10.1063/5.0077823.
4. ↑ 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: e26623. doi:10.1002/qua.26623.
5. ↑ 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: 6889–6898. doi:10.1021/acs.jpca.0c04555.
6. ↑ 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: 114104. doi:10.1063/5.0061351.
7. ↑ 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.

## External links

* MacroQC Homepage
* Ugur Bozkaya Research Group Homepage

* v
* t
* e

Computational chemistry software

Cheminformatics|

| Open-source|

* Avalon Cheminformatics Toolkit
* Bioclipse
* Blue Obelisk
* Chemistry Development Kit
* ECCE
* JOELib
* OELib
* Open Babel
* RDKit

|

Proprietary|

* Canvas
* Chemicalize
* Discovery Studio

Chemical kinetics|

| Open-source|

* APBS
* Cantera
* KPP

|

Proprietary|

* Autochem
* Chemical WorkBench
* CHEMKIN
* COSILAB
* DelPhi
* Khimera

Molecular modelling and visualization|

List of molecular graphics systems

| Open-source|

* Ascalaph Designer
* Avogadro
* BALL
* Biskit
* CPMD
* Gabedit
* Ghemical
* Jmol
* Molekel
* PyMOL
* QuteMol
* RasMol

|

Proprietary|

* Abalone
* ACD/ChemSketch
* Atomistix ToolKit
* ChemDraw
* EzMol
* Gaussian
* Maestro
* MarvinSketch
* MarvinView
* MODELLER
* Molecular Operating Environment
* Spartan
* UCSF Chimera
* VMD

Molecular docking|

List of protein-ligand docking software

| Open-source|

* AutoDock
* AutoDock Vina
* FlexAID
* rDock

|

Proprietary|

* Glide
* Molecular Operating Environment

Molecular dynamics|

| Open-source|

* GROMACS
* LAMMPS
* OpenMM
* PLUMED

|

Proprietary|

* Abalone
* AMBER
* CHARMM
* Desmond
* GROMOS
* NAMD

Quantum chemistry|

List of quantum chemistry and solid-state physics software

| Open-source|

* ABINIT
* ACES (CFOUR)
* AIMAll
* BigDFT
* CP2K
* DACAPO
* Dalton
* DP code
* FreeON
* HORTON
* MADNESS
* MPQC
* NWChem
* Octopus
* PSI
* PyQuante
* PySCF
* Quantum ESPRESSO (PWscf)
* RMG
* SAMSON
* SIESTA
* VB2000
* YAMBO code

|

Proprietary|

* ADF
* AMPAC
* DMol3
* CADPAC
* CASINO
* CASTEP
* COLUMBUS
* CONQUEST
* CPMD
* CRUNCH
* CRYSTAL
* DIRAC
* Firefly
* GAMESS (UK)
* GAMESS (US)
* Gaussian
* Jaguar
* MOLCAS
* MOLPRO
* MOPAC
* ONETEP
* OpenAtom
* ORCA
* PARSEC
* PLATO
* PQS
* Q-Chem
* Quantemol
* Scigress
* Spartan
* TeraChem
* TURBOMOLE
* VASP
* WIEN2k
* XMVB

Skeletal structure drawing|

| Open-source|

* BKChem
* JChemPaint
* JME Molecule Editor
* Molsketch
* XDrawChem

|

Proprietary|

* ACD/ChemSketch
* ChemDoodle
* ChemDraw
* MarvinSketch

Others|

* Aqion
* Eulim
* EXC code
* GenX
* GSim
* ICM (ICM-Browser)
* Materials Studio
* Molden
* OpenChrom
* RubyChem
* SASHIMI

0.00

(0 votes)

|

Retrieved from "https://handwiki.org/wiki/index.php?title=Software:MacroQC&oldid=3897277"
*[v]: View this template
*[t]: Discuss this template
*[e]: Edit this template