GUESS

[GUESS]: Initial Guess Settings for Self-consistent Field Calculations

[GUESS] Defaults

Keyword	Default	Description
type	huckel	Method for generating the initial guess.
file	(none)	Name of the JSON checkpoint file.
file2	(none)	Name of the second JSON checkpoint file.
save_mol	False	Option to save a JSON file after the job is completed.
continue_geom	False	Specifies whether to use molecular geometry from a JSON file.
swapmo	(none)	MO indices that you want to swap. Pairs should be given—for example, 1,10 swaps MO 1 and MO 10. If an index does not form a complete pair, it will be ignored. For example, 1,10,15 will only swap MO1 and MO10.

[GUESS] Details

The guess section handles the guess orbitals.

• type: Choose the type of guess orbital.
  • Options:
    • huckel: Huckel guess. (Default)
    • hcore: Hcore guess.
    • auto: Load a JSON file if the requested file exists; otherwise use Huckel.
    • json: Load data from a JSON file.
    • pyscf: Run PySCF SCF and import the converged orbitals through OpenQP's native JSON restart exporter.
    • sad: Build a PySCF superposition-of-atomic-density initial guess and import it through OpenQP's native JSON restart exporter.
    • sap: Build a PySCF superposition-of-atomic-potential initial guess and import it through OpenQP's native JSON restart exporter.
  • Details: PySCF is installed with OpenQP's Python dependencies. MOKIT is not required for pyscf, sad, or sap. See Using PySCF as GUESS in OpenQP.
• file: Specify the guess orbital or data file.
  • Details: Provide the name or absolute path to the Molden or JSON file.
• save_mol: Save complete data to a JSON file.
  • Options:
    • True: Save the complete calculation data to a JSON file.
    • False: Do not save data. (Default)
• continue_geom: Choose the structure for calculations.
  • Options:
    • True: Use the structure saved in the JSON file.
    • False: Use the input structure. (Default)
• swapmo: MO indices that you want to swap.
  • Default: (none)

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