6. 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 the future and merge all its functions into geom. Actually, geom can do everything that isomer can do, and probably better. You should try to use geom since you are reading this 😄

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Contents:

• 6.1. isomer with Gaussian
  • 6.1.1. Configuration of Gaussian
  • 6.1.2. Example: Al₃O₄⁺
  • 6.1.3. Example: Au₆
• 6.2. isomer with xTB
  • 6.2.1. Example: Au₈
  • 6.2.2. Example: Li₅F₅ and Li₅F₆^-
• 6.3. Interfaces to External Programs
• 6.4. Clusters with Specific Point Group Symmetry
  • 6.4.1. Point Group Input
  • 6.4.2. Example: Au₂₀ under Point Group Symmetries
  • 6.4.3. Example: B₆N₆
  • 6.4.4. Example: I and I_h symmetry clusters of Au₆₀