Tags: ORCA

More tags

Description

ORCA

ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of Frank Neese.

All Categories (1-16 of 16)

  1. Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB

    Online Presentations | 13 Oct 2022 | Contributor(s):: Nicole Adelstein

    Participants will get hands-on practice with lessons on Hartree-Fock and basis sets using the nanoHUB tool ORCA and the opportunity to ask questions about teaching with nanoHUB.

  2. Sep 07 2022

    Teaching electronic structure methods in chemistry using simulation tools in nanoHUB

    Teaching electronic structure methods in chemistry using simulation tools in nanoHUBDate and TimeSeptember 7, 2022, 1:00 - 2:00 PM EDTPresenterNicole Adelstein, Ph.D., Associate Professor at...

    https://nanohub.org/events/details/2233

  3. CHEM 870 Lecture 03: Hartree-Fock and Electron Correlation

    Online Presentations | 11 Feb 2022 | Contributor(s):: Nicole Adelstein

  4. CHEM 870 Tutorial 01a: Getting to know nanoHUB and Ab-initio Calculations

    Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

    The goal of these activities is for you to get comfortable with running electronic structure calculations. We will be using the ORCA GUI housed on nanoHUB to start. ORCA can be run from the command line too.

  5. CHEM 870: Computational Methods in Chemistry - Electronic Structure

    Courses | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

    Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.

  6. CHEM 870 Tutorial 2: Exploring nanoHUB – Ionization Energies and Missing Correlation

    Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

    The goal of these activities is to explore more capabilities of nanoHUB, including calculating the ionization energy. In addition, you will learn to estimate the missing correlation energy in ab-initio Hartree-Fock calculations. See background information in slides from Lecture 6: Open Shell,...

  7. CHEM 870 Tutorial 3: Gaussian, Charge Density and Spin Density

    Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

    There are many goals of this tutorial: To learn to run Gaussian, one of the most ubiquitous computational chemistry software packages in the world. To create text input files and submit simulations from the command line (like an old-school computational researcher), rather than relying on...

  8. CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction

    Teaching Materials | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

    The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.

  9. CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy

    Teaching Materials | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

    The main goal of these activities is to calculate the infrared absorbance spectra of N2, O2, and CO2. CO2 is a green house gas, while the diatomics make up the majority of gases in our atmosphere. Much of this tutorial is taken from material and spectra (“Figure 2”) by Tom Shattuck at...

  10. Get your feet wet! An Introduction to the nanoHUB Simulation Environment

    Online Presentations | 29 Oct 2021 | Contributor(s):: Tanya Faltens, The Micro Nano Technology - Education Center

    This presentation will demonstrate some nanoHUB functionalities for educators and showcase a few interactive Jupyter notebooks, simulation tools and educational modules.

  11. Nafees Uddin

    https://nanohub.org/members/223105

  12. ab initio simulations with ORCA

    Tools | 28 Jul 2015 | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

  13. OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules

    Teaching Materials | 18 Feb 2015 | Contributor(s):: Alejandro Strachan

    In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond...

  14. [Illinois] The Role of ORCA in Chromatic Organization and DNA Replication

    Online Presentations | 21 Feb 2014 | Contributor(s):: Sumanprava Giri

  15. William Ernesto Abarca

    Physics student at University of El Salvador, member of Prof. Dr. Carlos Rudamas Research Group focused in Optical Spectroscopy Applications. Working on theoretical calculations of molecules

    https://nanohub.org/members/56040

  16. UV/Vis Spectra simulator

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

    This tool computes molecular electronic spectra.