User`s guide

Table of Contents

1. WebMO Introduction .......................................................................... 1

A. Overview......................................................................................... 1

B. Capabilities ..................................................................................... 1

C. Quickstart Tutorial........................................................................... 2

Job Manager

Build Molecule

Editor

Choose Computational Engine

Configure Job Options

Job Manager

View Job

D. WebMO Pro .................................................................................. 10

2. Building Molecules........................................................................... 11

A. Using Existing Structures.............................................................. 11

Importing Structures

Structures from Previous WebMO Jobs

B. WebMO Editor .............................................................................. 13

C. Build Tool...................................................................................... 16

D. View Tool ...................................................................................... 17

E. Adjust Tool.................................................................................... 18

F. Cleaning-Up Structures................................................................. 20

G. Fragments and Fragment Library.................................................. 21

H. Working With Selections ............................................................... 22

I. Z-Matrix Editor (Pro) ..................................................................... 23

J. Preferences .................................................................................. 25

K. Help .............................................................................................. 25

3. Running Jobs.................................................................................... 26

A. Overview....................................................................................... 26

B. Calculation Types ......................................................................... 27

Molecular Energy

Geometry Optimization

Transition State Optimization

Vibrational Frequencies and Thermochemistry

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