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Aplicacións

IboView

Versións dispoñibles:

FinisTerraeII

  • 20150427

Descrición


IboViewIboView is a program for analyzing molecular electronic structure, based on Intrinsic Atomic Orbitals (IAOs). IboView's main features include:

 

  • Visualization of electronic structure from first-principles DFT, in terms of intuitive concepts (partial charges, bond orders, bond orbitals)---even in systems with complex or unusual bonding.

  • Publication quality graphics, very fast visualizations, and a simple user interface

  • Import of wave functions from Molpro, Orca, Molcas, and Turbomole. IboView can also compute simple Kohn-Sham wave functions by itself, using the embedded MicroScf program. Additionally, IboView can be used as a plain orbital viewer if advanced analysis features are not required.

  • Visualization of electronic structure changes along reaction paths. Using the techniques described Electron flow in reaction mechanisms---revealed from first principles and implemented in IboView, curly arrow reaction mechanisms can be determined directly from first principles!

Guía de uso


Please use the following module commands:

module av IboView

Check the IboView available versions

module help IboView

Get a brief server specific user guide

module load IboView

Load default version environment

module load IboView/<version>

Load specific version environment

URL Manual


Soporte


Ante calquera dúbida ou problema co uso deste paquete de software diríxase a aplicacions@cesga.es