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Table of contents
1. ACErxn
1.1. Python library for reaction network generation
1.2. Simple example
2. General Output
2.1. The ACErxn Network
2.2. Standard Output
2.2.1. Step 1
2.2.2. Step 2
2.2.3. Step 3
2.3. Additional Files
2.4. Geometry Optimization Output
3. Python Library
3.1. Molecule information
3.1.1. Reactant Object
3.1.2. Other Molecule objects
3.2. Settings ACErxn
3.3. Settings AMS
3.4. Setting up and Running the Job
3.5. Components
3.5.1. Reactant
3.5.2. ACErxnJob
3.5.3. ACErxnResults
3.5.4. ACErxnNetwork
3.5.5. Settings
4. Command Line Tool
4.1. System information
4.1.1. Reactant System Blocks
4.1.2. Other System Blocks
4.2. Settings information
4.3. Engine information
4.4. Summary
5. ACErxn Settings
5.1. Common Keywords
5.2. Summary of all keywords
ACErxn
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ACErxn
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