#GAUSSIAN SOFTWARE TUTORIAL HOW TO#
#GAUSSIAN SOFTWARE TUTORIAL SOFTWARE#
#GAUSSIAN SOFTWARE TUTORIAL SERIES#

#GAUSSIAN SOFTWARE TUTORIAL SOFTWARE#

Software and literature pointers are also provided. Lastly, we summarize recent psychological experiments utilizing Gaussian processes. Beyond that, we describe a situation modelling risk-averse exploration in which an additional constraint (not to sample below a certain threshold) needs to be accounted for. We will introduce Gaussian processes which generate distributions over functions used for Bayesian non-parametric regression, and demonstrate their use in applications and didactic examples including simple regression problems, a demonstration of kernel-encoded prior assumptions and compositions, a pure exploration scenario within an optimal design framework, and a bandit-like exploration–exploitation scenario where the goal is to recommend movies. This tutorial aims to provide an accessible introduction to these techniques. Gaussian process regression is a powerful, non-parametric Bayesian approach towards regression problems that can be utilized in exploration and exploitation scenarios. These videos may be viewed in any order.This tutorial introduces the reader to Gaussian process regression as an expressive tool to model, actively explore and exploit unknown functions. Each one focuses on a specific Gaussian capability and the GaussView features that support it.

#GAUSSIAN SOFTWARE TUTORIAL SERIES#

The videos in this series are for intermediate to advanced users of Gaussian and GaussView.

#GAUSSIAN SOFTWARE TUTORIAL HOW TO#

You will learn how to set up any type of Gaussian calculation you desire, including specifying additional input sections that may be required. Introduces the fundamentals of using GaussView 6:ĭemonstrates basic Molecule building and manipulation tools available in GaussView 6:ĭiscusses methods for selecting atoms in GaussView 6:ĭiscusses the controls in the Gaussian Calculation Setup dialog, including all of its various panels and buttons. They cover very basic concepts and operations with the application. The videos in this series are for beginning users of GaussView. Illustrates how to view and customize predicted spectra: They are all recommended for new to intermediate GaussView users.ĭemonstrates the basics of building molecules in GaussView:ĭiscusses setting up and running Gaussian jobs with GaussView:Ĭovers examining basic results from Gaussian calculations:ĭemonstrates visualizing MOs, surfaces and other volumetric data: The first three videos are best viewed in order. These videos cover GaussView 6’s most commonly-needed features in under an hour total. We always announce new videos on our LinkedIn blog and our Twitter feed. The descriptions on YouTube contain detailed tables of contents for each video, including section timestamps.Ĭheck back regularly as we add new content often. We’ve organized them into series reflecting the target user’s experience level.Īll of our videos are on our YouTube channel and our YOUKU channel. Gaussian Calculation Setup Overview Watch later Watch on Open the Builder window by selecting Builder in the main-window View menu. I used ORCA and now, I change into Gaussian 09 because my professor (and other researchers) like it. You will be using the graphical interface called GaussView.

This page contains descriptions and links for all of the tutorial videos we have produced. This tutorial will walk you through your first Gaussian calculation. where a line 'B 15 13 S 12 -0.100000' is a part of a modreduntant input section which is described in details in other tutorial.You can notice that we use option maxcycles250 which sets the maximum number of optimization steps to 250 since the default number of optimization steps sometimes could be not enough (The default is the maximum of 20 and twice the number of redundant internal.

Gaussian software tutorial