AIM-UC: An application for QTAIM analysis

Journal of Computational Methods in Sciences and Engineering

Volumn 14, Issue 1-3, 2014, Pages 131-136

  Vega, D ^a   Almeida, D ^a  

^a UNIVERSIDAD DE CARABOBO   (Venezuela)

Author keywords

2D grid; 3D grid; free software; QTAIM

Indexed keywords

APPLICATION PROGRAMMING INTERFACES (API); CARRIER CONCENTRATION; ELECTRON DENSITY MEASUREMENT; NEWTON-RAPHSON METHOD; PHYSICAL CHEMISTRY; QUANTUM THEORY; RUNGE KUTTA METHODS; THREE DIMENSIONAL;

2D GRID; 3D GRID; BICUBIC INTERPOLATION; FAST LIGHT TOOLKITS; FREE SOFTWARE; OPEN GRAPHIC LIBRARY; QTAIM; QUANTUM THEORY OF ATOMS IN MOLECULES;

ELECTRONS;

EID: 84900387321     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/JCM-140491     Document Type: Article

References (28)

1. R.F.W. Bader, Atoms in Molecules-a Quantum Theory, Clarendon Press, Oxford, UK, 1990.
2. R.F.W. Bader, Atoms in molecules-a quantum theory, Chem Rev 91 (1991), 893-928.
3. Obituary in Canadian Chemical News: http://www.accn.ca/index.php?ci-id= 3370&la-id=1. Accessed on April 15, 2013.
4. F. Cortés-Guzmán and R.F.W. Bader, Coord Chem Rev 249 (2005), 633-662.
5. D. Coll, F. Delbecq, Y. Aray and P. Sautet, Phys Chem Chem Phys 13 (2011), 1448-1456.
6. M. Jabłónski and M. Palusiak, J Phys Chem A 116 (2012), 2322-2332.
7. L.J. Farrugia, C. Evans, H.M. Senn, M.M.Hänninen and R. Sillanpää, Organometallics 31 (2012), 2559-2570.
8. P. Sledz, R. Kaminski, M. Chruszcz, M.D. Zimmerman, W. Minor and K. Wozniak, Acta Cryst B66 (2010), 482-492.
9. V.A. Zhurov, E.A. Zhurova and A.A. Pinkerton, Inorg Chem 50 (2011), 6330-6333.
10. Aimpac: http://www.chemistry.mcmaster.ca/aimpac/imagemap/imagemap.htm. Accessed on April 15, 2013.
11. M. Kohout, DGrid 4.6, User's Guide, Max Planck Institute for Chemical Physics of Solids, Dresden, Germany, 2011. Website: http://www.cpfs.mpg.de/ ∼kohout/Documents/DGrid-4.6.pdf. Accessed on April 15, 2013.
12. A. Otero-de-la-Roza, M.A. Blanco, A. Martín Pendás and V. Luaña, Critic, Comp Phys Comm 180 (2009), 157-166.
13. M. Barzaghi, PAMoC (Version 2002.0), Online User's Manual;
14. CNR-ISTM, Institute of Molecular Science and Technologies: Milano, Italy, 2002. Website: http://www.istm.cnr.it/∼barz/pamoc/. Accessed on April 15, 2013.
15. T. Lu and F. Chen, Multiwfn, J Comp Chem 33 (2012), 580-592.
16. AIMAll (Version 12.06.03), Todd A. Keith, TK Gristmill Software, Overland Park KS, USA, 2012, Website: http://aim.tkgristmill.com. Accessed on April 15, 2013.
17. F.W. Biegler-König, J. Schönbohm and D. Bayles, AIM2000, Website: http://gauss.fh-bielefeld.de/aim2000. Accessed on April 15, 2013.
18. GAUSSIAN 09 user's reference, 2011: http://www.gaussian.com/g-tech/g-ur/ u-cubegen.htm. Accessed on April 15, 2013.
19. DMol3, user guide, release 3.2, Accelrys Software Inc. 2005.
20. VASP the GUIDE, Universität Wien, Austria, 2011, http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html. Accessed on April 15, 2013.
21. D. Vega, Y. Aray and J. Rodríguez, J Comp Chem 33 (2012), 2526-2531.
22. W. Press, S. Teukolsky, W. Vetterling and B. Flannery, Numerical Recipes in C, Cambridge University Press, 1992.
23. A description of this algorithm may be found at the website: http://users.polytech.unice.fr/∼lingrand/MarchingCubes/algo.html. Accessed on April 15, 2013.
24. M.S. Gordon and M.W. Schmidt, Advances in electronic structure theory: GAMESS a decade later, in: Theory and Applications of Computational Chemistry: The First Forty Years, C.E. Dykstra, G. Frenking, K.S. Kim and G.E. Scuseria, eds, Elsevier, Amsterdam, 2005, pp. 1167-1189.
25. TDM-GCC is a compiler suite for Windows basedon GCC and MinGW: http://tdm-gcc.tdragon.net/. Accessed on April 15, 2013.
26. MinGW is an open source programming tool set for Windows: http://www.mingw.org/.
27. FLTK is a cross-platform C++ GUI toolkitfor UNIX/Linux (X11), Microsoft Windows, and MacOS X: http://www. fltk.org/. Accessed on April 15, 2013.
28. Libpng is the official PNG reference library: http://www.libpng.org/pub/ png/libpng.html. Accessed on April 15, 2013.