How to make Inputs - Open-Quantum-Platform/openqp GitHub Wiki

How to make Inputs

In this section, you will learn everything about input files including sections, keywords, and options. Here is an example of the energy calculation of an H2O molecule with TDDFT:

[input]
system=
   8   0.000000000   0.000000000  -0.041061554
   1  -0.533194329   0.533194329  -0.614469223
   1   0.533194329  -0.533194329  -0.614469223
charge=0
multiplicity=1
basis=6-31gs
functional=b3lyp5
method=tdhf

[guess]
type=huckel

[scf]
type=rhf

[tdhf]
nstate=3

To make such an input you have to understand all of the input sections and keywords, here they are.

[input]

  • charge: Here you can assign the desired charge of your system, by default it has been set to '0'.
  • basis: Here you can assign the desired basis set.
  • functional: Here you can assign the desired functional.
  • method: Here you can assign the desired method, by default it has been set to 'hf'(for DFT). It can be 'tdhf'(for TDDFT).
  • multiplicity: Here you can assign the desired multiplicity, by default it has been set to '1'.
  • runtype: Here you can assign the desired runtype, by default it has been set to 'energy'.
  • system: Here you can assign your systems coordinate.

[guess]

  • type: Here you can assign the desired guess type, by default it has been set to 'huckel', also can be 'hcore', and if you want to use molden it can be 'molden".
  • file: Here you can use the path to the desired guess file.

[scf]

  • type: Here you can assign the desired scf type, by default it has been set to 'rhf'(restricted Hartree-Fock), and also can be 'uhf'(unrestricted Hartree-Fock) and 'rohf'(restricted open-shell Hartree-Fock).
  • maxit: Here you can assign the desired maximum number of iterations, by default it has been set to '30'.
  • conv: Here you can assign the desired convergence criteria value, by default it has been set to '1.0e-6'.
  • incremental: By default, it has been set to 'True'.
  • elec_moments: By default, it has been set to 'True' which tells the software to calculate electric moments.
  • charges: Here you can assign the desired charge analysis method. By default, it has been set to 'mulliken'
  • properties: By default, it has been set to 'el_mom,mulliken'.
  • gradient: By default, it has been set to 'False'. If you want to calculate the gradient it can be set to 'True'.
  • save_molden: By default, it has been set to 'True'.

[dftgrid]

  • rad_type: Here you can assign the desired radial grid, by default it has been set to 'mhl' but you can use 'log3', 'ta', and 'becke'.
  • rad_npts: Here you can assign the desired radial number of points, by default it has been set to '96'.
  • ang_npts: Here you can assign the desired angular number of points, by default it has been set to '302'.
  • partfun: Here you can assign the desired partition function, by default it has been set to 'ssf'. It also can be 'becke', 'erf', 'sstep2', 'sstep3', 'sstep4', and 'sstep5'.
  • pruned: By default, it has not been set.

[tdhf]

  • type: Here you can assign the type of the TDHF method, by default it has been set to 'rpa'(Random Phase Approximation). It can be 'tda'(Tamm-Dancoff Approximation), 'sf'(Spin-Flip TDDFT), and 'mrsf'(Mixed-Refrence Spin-Flip TDDFT).
  • nstate: Here you can assign the desired number of electronic states (such as excited states), by default it has been set to '1'.
  • target: Here you can assign the desired particular electronic state (like an excited state), by default, it has been set to '1'.
  • maxit: Here you can assign the desired maximum iterations, by default, it has been set to '50'.
  • multiplicity: Here you can assign the desired multiplicity, by default, it has been set to '1'.
  • conv: Here you can assign the desired convergence criteria value, by default it has been set to '1.0e-6'.
  • zvconv: Here you can assign the desired zero-virtual convergence criteria value, by default it has been set to '1.0e-10'.
  • nvdav: Here you can assign the desired ???????, by default it has been set to '50'.
  • properties: By default, it has been set to 'False'. ???
  • gradient: By default, it has been set to 'False'. If you want to calculate the gradient it can be set to 'True'.