NUITNS reunites the electronic structure tools QC-Lab, INDO and UVSpect plus the visualization programs Molecular Structure Tracer (MolST) and Theoretical Electron Density Visualizer (TEDViz). Thanks to the fact that these programs share a common syntax in the data input -molecular geometry of the target system- NUITNS facilitates the study and analysis of the calculation.

The molecular structure, i.e., the position of the nuclei and their connecting bonds, may be calculated from the electron density which is derived from the system’s wave function. This is accessible from DFT and ab-initio calculation with QC-Lab.

The study ab-initio of molecules becomes limited by the size of the system: either the number of atoms or the number of basis function and the Hamiltonian, quickly overwhelm the computational resources making these theoretical methods technically impractical. The semiempirical methods provide an alternative to the study of large systems. In this realm, NUITNS serves two program: INDO and UVSpect.

Researchers should cite this work as follows:

• Baudilio Tejerina (2008), "Northwestern University Initiative for Teaching Nanoscience," https://nanohub.org/resources/nuitns. (DOI: 10.4231/D3DF6K300).

  BibTex | EndNote

1. ab initio
2. chemistry
3. computational chemistry
4. computational electronics
5. computational materials
6. computational science/engineering
7. education
8. education/outreach
9. energy levels
10. energy states
11. graphics
12. molecular
13. molecular electronics
14. Molecular mechanism
15. molecular orbital
16. molecular simulations
17. Molecules
18. MO theory
19. nanoelectronics
20. nanoparticles
21. nanostructured surfaces
22. nanotechnology general
23. NCN@Northwestern Supported
24. NCN Supported
25. quantum chemistry
26. quantum computing
27. quantum mechanics
28. semi-empirical methods
29. visualization