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How do I upload open shell molecules with multiplicity?
Closed | Responses: 0
Is there any way to specify multiplicity in an uploaded file?
Can Siesta simulate open shell molecules?
Jun 26 2016
nanoHUB Materials Simulation Workshop
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.
Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
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...
DrMohan L Verma
Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...