
How do I upload open shell molecules with multiplicity?
Closed  Responses: 0
http://nanohub.org/answers/question/1766

Is there any way to specify multiplicity in an uploaded file?
Closed  Responses: 0
http://nanohub.org/answers/question/1765

Can Siesta simulate open shell molecules?
Closed  Responses: 0
http://nanohub.org/answers/question/1764

Jun 26 2016
nanoHUB Materials Simulation Workshop
U236·SUNDAY WORKSHOP: Enhancing Student Learning of Atomic Structure and Properties with nanoHUB Simulation Tools  Constructing Concepts from the Bottom...
http://nanohub.org/events/details/1472

Introduction to Computational Modeling  Input Parameters for SIESTA Simulation
16 Jun 2016  Online Presentations  Contributor(s): Lan Li
This instructional video is part 2 in a two part series. It explains how to set up input parameters for the SIESTA simulation tool.
http://nanohub.org/resources/24476

Introduction to Computational Modeling  Schrödinger Equation, Density Functional Theory (DFT), KohnSham Method, DFT Code SIESTA
16 Jun 2016  Online Presentations  Contributor(s): Lan Li
This instructional video is part 1 in a two part series. It provides an
introduction to computational modeling, including motivation for studying
this topic. The Schrödinger...
http://nanohub.org/resources/24474

DrMohan L Verma
I want to learn ner tools for material characterization. Specially theoretical tools related to computational nanoscience. Solid state battery and other electrochemical device based materials are...
http://nanohub.org/members/95448

Kapil Adhikari
http://nanohub.org/members/91449

Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
ABINIT
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
http://nanohub.org/wiki/MaterialScienceSimulationTools