Details of the input keywords

The jobs group

  • task

    • the type of calculation

    scf

    Run self-consistent field calculation.

    response

    Run response calculation.

    pulses

    Run response calculation for pulses.

    mp2

    Run second-order Møller–Plesset perturbation theory.

    visualization

    Generate cube files for visualization.

    loprop

    Run LoProp calculation.

    exciton

    Run ab initio exciton model calculation.

    optimize

    Run geometry optimization.

The method settings group

  • basis

    • the basis set

    cc-pVDZ

    Correlation consistent Dunning basis set, double-zeta

    aug-cc-pVDZ

    Correlation consistent Dunning basis set, double-zeta with diffuse functions

    def2-SVP

    Karlsruhe basis set, split valence polarization

    def2-SVPD

    Karlsruhe basis set, split valence polarization with diffuse functions

    ...

  • xtb

    • the xTB method, if xTB calculation is to be carried out. The basis keyword will be ignored if xtb is specified.

    gfn0

    The GFN0-xTB method

    gfn1

    The GFN1-xTB method

    gfn2

    The GFN2-xTB method

  • xcfun

    • the exchange-correlation functional, if DFT calculation is to be carried out

    SLDA

    Local density exchange-correlation functional

    BLYP

    Becke Lee-Yang-Parr exchange-correlation functional

    B3LYP

    Becke three-parameter Lee-Yang-Parr hybrid exchange-correlation functional

    ...

  • grid_level

    • the accuracy level of DFT grid

    • default: 4

  • potfile

    • the name of the potential file, if polarizable embedding calculation is to be carried out

  • use_split_comm

    • use split communicators for ERI/DFT/PE

    • default: no

The molecule group

  • charge

    • net charge

    • default: 0

  • multiplicity

    • spin multiplicity

    • default: 1

  • xyz

    • xyz string, multiple lines

  • units

    • unit of coordinates in xyz string

    angstrom

    Angstrom (default)

    au

    Atomic unit

    bohr

    Atomic unit

The scf group

  • max_iter

    • maximum number of iterations

    • default: 50

  • conv_thresh

    • convergence threshold for SCF

    • default: 1.0e-6

  • eri_thresh

    • screening threshold for electron repulsion integrals

    • default: 1.0e-12

  • restart

    • restart from checkpoint file if possible

    • default: yes

  • checkpoint_file

    • name of the checkpiont file

    • default: <output_file_name>.scf.h5

  • timing

    • prints timing for SCF iterations

    • default: no

The response group

  • property

    • the response property to be calculated

    polarizability

    Electric dipole polarizability

    absorption

    UV-Vis absorption spectrum

    absorption (cpp)

    Absorption spectrum using complex polarization propagator

    ecd (cpp)

    Electronic circular dichroism using complex polarization propagator

  • frequencies

    • frequencies for polarizability or CPP calculations, in atomic unit

    • format: start-stop (step)

    • example:

      frequencies: 0.1-0.2 (0.01)
      
    • default: 0

  • nstates

    • number of excited states for UV-Vis absorption

    • default: 3

  • tamm_dancoff

    • use Tamm–Dancoff approximation for UV-Vis absorption

    • default: no

  • max_iter

    • maximum number of iterations

    • default: 150

  • conv_thresh

    • convergence threshold for response calculation

    • default: 1.0e-4

  • restart

    • restart from checkpoint file if possible

    • default: yes

  • checkpoint_file

    • name of the checkpiont file

    • default: <output_file_name>.rsp.h5

  • timing

    • prints timing for response iterations

    • default: no

The mp2 group

  • conventional

    • use conventional O(N5) algorithm for integral transformation

    • default: no

The visualization group

  • grid

    • number of grid points in three dimensions

    • default: 80,80,80

  • cubes

    • densities or orbitals for cube files

    • example:

      cubes: density(alpha), mo(homo)
      
  • files

    • name of the cube files to be generated

    • example:

      files: density.cube, homo.cube
      

The exciton group

  • fragments

    • number of fragments with the same number of atoms

    • example (2 fragments with m atoms per fragment and 3 fragments with n atoms per fragment, where m and n are specified by the atoms_per_fragment keyword):

      fragments: 2, 3
      
  • atoms_per_fragment

    • number of atoms in each fragment

    • example (18 atoms per fragment in the first group of fragments, 26 atoms per fragment in the second group of fragments):

      atoms_per_fragment: 18, 26
      
  • nstates

    • number of locally excited (LE) states in each fragment

    • default: 3

  • ct_nocc

    • number of occupied oribtals to be involved in charge-transfer (CT) excited states

    • default: 0

  • ct_nvir

    • number of virtual oribtals to be involved in charge-transfer (CT) excited states

    • default: 0

The optimize group

  • coordsys

    • the coordinate system

    tric

    Translation-rotation internal coordinates (default)

    cart

    Cartesian coordinates

    prim

    Primitive (a.k.a redundant) coordinates

    dlc

    Delocalized internal coordinates

    hdlc

    Hybrid delocalized internal coordinates