Welcome to the CAChe Molecular Modeling Tutorials

Department of Chemistry

University of Pittsburgh at Johnstown

Home
Getting Started
The Basics of CAChe
The User Interface
Simple Molecules
Inorganic Molecules & Ions
Organic Molecules
The Fragment Library
Viewing & Manipulating
Computing Properties
Optimizing Geometry
Molecular Orbitals
Spectral Properties
Predicting Reactivity
Energy Maps
General Chemistry
Ferrocene

This is the New Experiment dialog box.

This dialog box allows you to define the type of new experiment you would like to submit.

Setting up an experiment involves 4 (or 5) basic steps:

  1. Preparing a chemical sample file (See Building & Modifying Molecules). The Input List gives the chemical sample you would like to use for your calculation.
  2. Choosing a property class to investigate.  Select the property class in the Property of box. There are five property classes:
    1. chemical sample properties
    2. atom properties
    3. bond properties
    4. sample conformation properties
    5. reaction and transition state properties
  3. Choosing a property to investigate.  The property depends on whether you have selected the Property of a chemical sample, atom, bond, chemical sample conformation or reaction and transition state (see table below).  Select the property in the Property box.
  4. Choosing a procedure to use.  The available procedures depends to some extent on the property you wish to investigate.  Select the procedure in the Using box. If you choose the fastest procedure option, the CAChe system will pick the fastest method to calculate the properties you desire. The box below the Using menu describes the details of the computational method selected.
  5. Choosing a Server (If you are running CAChe on your desk-top you will use cache@localhost
Property of Property
Chemical Sample Optimized Geometry
Heat of Formation
IR Transitions
UV-Visible Transitions
Current energy
Electron density
HOMO & LUMO
HOMO-5 to LUMO+4
All molecular orbitals
Electrostatic isopotential
Susceptibility
  (electrophilic, nucleophilic, or radical)
Superdelocalizability
  (electrophilic, nucleophilic, or radical)
Atom Atomic partial charge
Bond Calculated bond order
Calculated bond strain
Sample Conformation Rigid map
Optimized map
Sequence of conformations
Dynamics trajectory
Reaction & Transition State Map reaction
Search for saddle
Refine transition state
Verify transition state
Find reaction paths

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