Facio

25 May 2008 | Downloads | Contributor(s): Masahiko Suenaga

Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian). It is a GUI for FMO (Fragment MO) calculation. Selected features …

https://nanohub.org/resources/4628

Northwestern University Initiative for Teaching Nanoscience

12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

This package allows users to study and analyze of molecular properties using various electronic structure methods.

https://nanohub.org/resources/5223

Theoretical Electron Density Visualizer

01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

https://nanohub.org/resources/4837

UV/Vis Spectra simulator

04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool computes molecular electronic spectra.

https://nanohub.org/resources/4130

CNDO/INDO

09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

Semi-empirical Molecular Orbital calculations.

https://nanohub.org/resources/3352

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the …

https://nanohub.org/resources/4035

Molecular Orbital Theory

18 Dec 2006 | Teaching Materials | Contributor(s): Luis Emmanuel Bonilla

This is the seventh contribution from the students in the University of Texas at El Paso Molecular Electronics course given in the fall of 2006. Luis Bonilla and Abel Perez have designed a …

https://nanohub.org/resources/2116