Online Materials

Geom Opt by ORCA

Optimizing molecule using Gaussian

Gaussian Scans

ORCA PES Scan

HyperChem Automated Conformational Search

Finding TS for amide hydrolysis

Finding the TS Using Avogadro, ORCA, and IBOView

Gaussian IRC calculation

Gaussian Calculations and ESP Maps

Electrostatic potential maps in Avogadro and Jmol

Generating ESP maps

Simulating an Infrared Spectrum

Simulating Kinetic Isotope Effect

Comparing an MO with the Corresponding NBO

Multiwfn to perform NCI analysis

AIM in Multiwfn and VMD

Tutorial on Metals Complexes

Molecular docking for Beginners

Conformational search in MacroModel

Importance of Conformational search 2.0

Conformational Searches Using Molecular Mechanics

Conformational Search/MD

Visualization of ORCA output file

Drawing a molecule in Avogadro

Find the active orbitals for an ORCA CASSCF calculation

CASSCF calculation with ORCA

Introduction to the ORCA program

Gaussian Calculation Setup

Molecular docking for Beginners using Autodock

MD Simulations - Introduction to Beginners