INPUT - Open-Quantum-Platform/openqp GitHub Wiki

[INPUT]: General Keywords of Calculations

[INPUT] Defaults
Keyword Default Description
charge 0 Specifies the molecular charge.
basis 6-31g Defines the basis set.
functional (none) Specifies the exchange-correlation functional.
method hf Defines the quantum mechanical method.
runtype energy Indicates the type of calculation to perform.
system (none) Defines the molecular geometry, which can be provided as coordinates or an external XYZ file.
system2 (none) Specifies a second molecular geometry, if needed.
d4 False Enables or disables DFT-D4 correction.
[INPUT] Details

The **input** section manages the fundamental information about the molecular system.

  • charge: Specifies the total molecular charge.
    • Default: 0
  • basis: Sets the basis set for the calculation.
    • Details: Check available options in the [basis_set_exchange](https://www.basissetexchange.org/). The name of file is the corresponding basis set. For using basis_set option more advanced, please check out these wiki pages: BASIS_SET and "Effective Core Potentials and Metal Complexes"
    • Default: 6-31g
  • functional: Defines the functional to be used.
    • Default: None (default to Hartree-Fock if not set)
    • Details: When setting up DFT and TD-DFT calculations, you have the option to select from various functionals, depending on the specific needs of your study. Below is a summary of the available functionals:
      • Standard Functionals
        • B3LYP: A popular hybrid functional that combines Hartree-Fock exchange with density functional theory (DFT) exchange-correlation. B3LYP functional has different meanings, so it can not be run using LibXC interface. For running B3LYP, choose one of them:
  • B3LYPV1R with VWN RPA LDA correlation part (default for Gaussian)
  • B3LYPV3 with VWN_3 LDA correlation part
  • B3LYPV5 with VWN_5 LDA correlation part (default for GAMESS-US)
    • BHHLYP: This functional incorporates a higher proportion of Hartree-Fock exchange, which can be useful for systems where greater exact exchange is required.
    • CAM-B3LYP: A range-separated hybrid functional, CAM-B3LYP is designed to improve the description of charge-transfer excitations by blending short-range and long-range exchange-correlation effects.
    • Many others in libXC. Note that OpenQP utilizes libXC version 5.1.7.
    • Functionals for MRSF-TDDFT Calculations
      • DTCAM-VEE: Designed for vertical excitation energy (VEE) calculations.
      • DTCAM-AEE: Suitable for VEEs as well as conical intersections.
      • DTCAM-XI: Optimized for core and valence ionization potentials.
      • DTCAM-XIV: Optimized for core and valence ionization potentials as well as VEE.
      • DTCAM-VAEE: Optimized for VEE with Double-Tuning and Valence Attenuation Concepts.

Each of these functionals has been developed to enhance the accuracy and reliability of MRSF-TDDFT calculations, offering specialized capabilities for different types of electronic excitations and energy evaluations. For more information, visit the DTCAM-Functionals page.

  • method: Specifies the type of HF/DFT calculation to perform.
    • Options:
      • hf: Time-independent calculations, including HF and DFT. (Default)
      • tdhf: Time-dependent calculations, including TDDFT and MRSF-TDDFT.
  • runtype: Selects the type of OQP calculation to perform.
    • Options:
      • energy: Single-point energy calculation. (Default)
      • grad: Single-point energy calculation along with gradients.
      • hess: Frequency calculation.
      • nac: Non-adiabatic coupling calculation.
      • nacme: Computes NAC along the distortion dt.
      • soc: Spin-orbit coupling calculation. (Not available yet)
      • optimize: Local minimum geometry optimization.
      • meci: Minimum energy conical intersection optimization.
      • mep: Minimum energy path calculation.
      • ts: Transition state optimization.
      • neb: Nudged elastic band calculation. (Not available yet)
      • prop: Multi-gradient evaluation during MD calculation, which will be automatically handled by PyRAI2MD. The particular states that their corresponding gradients are set by grad in [properties].
      • data: Multi-gradient evaluation for training data calculations, this is essentially the same as runtype=prop but does not do MO/X overlap. The particular states that their corresponding gradients are set by grad in [properties].
  • system: Specifies the molecular structure or the XYZ file containing it.
    • Options:

      • system=filename.xyz: Opens a specified XYZ file.

      • Alternatively, you can input coordinates directly in the next lines as shown below:

        system=
     O  -0.0000000000   0.0000000000  -0.0410615540
     H  -0.5331943294   0.5331943294  -0.6144692230
     H   0.5331943294  -0.5331943294  -0.6144692230
  • d4: Applies DFT-D4 dispersion correction.
    • Options:
      • False: Do not compute DFT-D4 corrections based on the functional. (Default)
      • True: Compute DFT-D4 corrections for energy and gradients. Note that some functionals may not be supported.

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