- MOKIT Doc
- 1. Introduction
- 1.1. Introduction to MOKIT
- 1.2. How to Cite
- 2. Installation
- 2.1. Windows Pre-built
- 2.2. Conda Installation and Other Pre-build
- 2.3. Linux: Build from Source
- 2.4. Installation on Cluster
- 2.5. Dependency on QC Programs
- 3. Quick Start
- 3.1. Examples
- 3.2. Which method should I use
- 3.3. Which basis set should I use
- 3.4. Do I need to specify the active space
- 3.5. Are my computation results reasonable
- 4. User's Guide
- 4.1. Syntax Rules of automr
- 4.2. Memory and Parallel Settings
- 4.3. Keywords of supported methods in automr
- 4.4. List of automr Keywords
- 4.5. List of Utilities in MOKIT
- 4.6. APIs in MOKIT
- 4.7. Methods and Keywords in autosr
- 4.8. Visualization Tools
- 5. Examples
- 5.1. Examples of automr
- 5.2. Examples of Transferring MOs
- 5.3. Examples of frag_guess_wfn
- 5.4. ICSS and NICS
- 5.5. Manually making consistent active space
- 5.6. Generating different GVB solutions
- 5.7. Examples of dinuclear transition metal molecules
- 5.8. Examples of autosr
- 5.9. Visualization of unpaired electrons
- 6. Developers' Guide
- 7. Papers citing MOKIT
- 8. Appendix
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