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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:
- Preparing a chemical sample file (See
Building & Modifying Molecules). The Input List gives the chemical sample you would like to use for
your calculation.
- Choosing a property class to investigate. Select the property class
in the Property of box. There are five property
classes:
- chemical sample properties
- atom properties
- bond properties
- sample conformation properties
- reaction and transition state properties
- 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.
- 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.
- 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
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| Reaction & Transition State |
Map reaction
Search for saddle
Refine transition state
Verify transition state
Find reaction paths
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