GUESS - Open-Quantum-Platform/openqp GitHub Wiki

[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)