Software

COMPUTER PROGRAMS

[3] Sumar, I.; Cook, R.; Ayers, P. W. ; Matta, C. F. (2015). AIMLDM: A Program to Generate and Manipulate Electron Localization-Delocalization Matrices (LDMs)

CITATION:

[1] Sumar, I.; Cook, R.; Ayers, P. W.; ; Matta, C. F. (2015). “AIMLDM: A Program to Generate and Manipulate Electron Localization-Delocalization Matrices (LDMs)” Computational and Theoretical Chemistry, accepted, in press.

[2]   Cook, R.; Sumar, I.; Ayers, P. W.; Matta, C. F. (to appear in 2016). Electron Localization-Delocalization Matrices (LDMs): Theory and Applications, Springer.

Deposited in 2001 at the Quantum Chemistry Program Exchange (QCPE), University of Indiana.

[2] Matta, C. F. (2001). QCPE 0802. AIMDELOC: Program to calculate electron localization and delocalization indices.

This script can run under Linux emulators under Windows such as Cygwin.

CITATION:

[1]    Matta, C. F., AIMDELOC: Program to calculate AIM localization and delocalization indices (QCPE0802) (Quantum Chemistry Program Exchange, Indiana University,  IN, 2001).
[2]    Matta, C. F.; Hernández-Trujillo, J.; Bader, R. F. W.  Proton spin-spin coupling and electron delocalisation.  J. Phys. Chem. A 2002, 106, 7369-7375.
[3]    Matta, C. F. Applications of the Quantum Theory of Atoms in Molecules to Chemical and Biochemical ProblemsPh.D. Thesis; McMaster University: Hamilton, Canada, 2002.

[1] Matta, C. F. (2001). QCPE 0801. FRAGDIP: Program to calculate functional group contributions to the molecular dipole moment.

This programme has been compiled in 32 bit processor and will need to be recompiled with a Pascal compiler on a 64 bit machine. (Source code included in the compressed package file).

CITATION:

[1]     Matta, C. F., FRAGDIP:  Program to calculate functional group contributions to the molecular dipole moment (QCPE0801) (Quantum Chemistry Program Exchange,  Indiana University, IN, 2001).
[2]    Bader, R. F. W.; Matta, C. F.  Properties of atoms in crystals: Dielectric polarization. Int. J. Quantum Chem. 2001, 85, 592-607.
[3]    Matta, C. F. Applications of the Quantum Theory of Atoms in Molecules to Chemical and Biochemical ProblemsPh.D. Thesis; McMaster University: Hamilton, Canada, 2002.

License Agreement for all software obtainable from this site (AIMLDM, AIMDELOC, and FRAGDIP):
Downloading, installing or using “AIMLDM”, “AIMDELOC” (QCPE0802), or “FRAGDIP” (QCPE0801) requires and constitutes acknowledgement of and agreement to the following: (1) These programs are provided by their developer Chérif F.Matta, without any expressed or implied or warranties or resposibilities of any kind including, but not limited to, warranties of merchantability and fitness for a particular purpose or accuracy of the results they produce. (2) In no event shall the developer, Chérif F. Matta, be held liable for any damages of any kind arising directly or indirectly from the download, installation or use of any of these three programs/scripts (“AIMLDM, “AIMDELOC”, or “FRAGDIP”). (3) “AIMLDM”, “AIMDELOC” or “FRAGDIP” or any of their components may not be sold, redistributed, repackaged, bundled, copied, modified, disassembled or reverse engineered in any form, either in whole or in part, without the explicit, written consent of the developers. (4) When results from either of these programmes are quoted in a publication, the relevant Ref. [1] listed under the relevant programme above should be cited. It is recommended that the additional citations be cited as well when use of the programme is extensive.

 



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