5. isomer: Atomic Clusters Using General Methods

isomer supports the global optimization of atomic clusters with external computational chemistry programs. ABCluster provides interfaces for a lot of programs, and you can also write your own interfaces to other ones.

Attention

isomer is put here for compatibility. I am planning to remove this component in future and merge all its functions to geom. Actually, geom can do everything that isomer can do, and probably better. You should try to use geom since you read this 😄

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Contents:

• 5.1. isomer with Gaussian
  • 5.1.1. Configuration of Gaussian
  • 5.1.2. Example: Al3O4(+)
  • 5.1.3. Example: Au6
• 5.2. isomer with xTB
  • 5.2.1. Example: Au8
  • 5.2.2. Example: Li5F5 and Li5F6(-)
• 5.3. Interfaces to External Programs
• 5.4. Clusters with Specific Point Group Symmetry
  • 5.4.1. Point Group Input
  • 5.4.2. Example: Au20 under Point Group Symmetries
  • 5.4.3. Example: B6N6