MOKIT Doc
1.
Introduction
1.1.
Introduction to MOKIT
1.2.
How to Cite
2.
Installation
2.1.
Windows Pre-built
2.2.
Linux Pre-built & MacOS brew 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
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 upaired electrons
6.
Developers' Guide
7.
Papers citing MOKIT
8.
Appendix
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MOKIT Documentation
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