method

Specify the type of molecular Hamiltonian for SCF (and subsequent property) calculations.


geometry

Specify the molecular geometry.

  • Input block
  • Extended variant

    geometry:
    [element-symbol] [x] [y] [z]

  • Default
  • none

  • Example
  • geometry:
       H  -0.756690  +0.466877  0.000000 
       H  +0.756690  +0.466877  0.000000 
       O  +0.000000  -0.119015  0.000000
    


basis

Specify atomic orbital basis sets.

  • Input block
  • Short variant

    basis: [basis-name]

    Extended variant

    basis:
    all             : [basis-name]
    [element-index] : [basis-name]
    [element-symbol]: [basis-name]

  • Default
  • none

  • Example
  • In this example, the orbital basis "ucc-pvdz" is assigned to all elements.

    basis: ucc-pvdz

    In this example, the orbital basis "upc-1" is assigned first to all elements. Then, the basis is replaced by "ucc-pvdz" for the 4th element (as specified in the input block "geometry") and "dyall-vdz" for all bromine atoms.

    basis:
       all : upc-1 
       4   : ucc-pvdz
       Br  : dyall-vdz
    


auxbas

Specify atomic auxiliary basis sets.

  • Input block
  • Short variant

    auxbas: [basis-name]

    Extended variant

    auxbas:
    all             : [basis-name]
    [element-index] : [basis-name]
    [element-symbol]: [basis-name]

  • Default
  • none

  • Example
  • In this example, the auxiliary basis "ucc-pvtz" is assigned to all elements.

    auxbas: ucc-pvtz

    In this example, the auxiliary basis "upc-1" is assigned first to all elements. Then, the basis is replaced by "ucc-pvdz" for the 4th element (as specified in the input block "geometry") and "dyall-vdz" for all bromine atoms.

    auxbas:
       all : upc-1 
       4   : ucc-pvdz
       Br  : dyall-vdz
    


eri

Specify details associated with the evaluation of electron repulsion integrals (ERI) and related two-electron Fock contributions.

  • Input block
  • Short variant

    eri: [eri]

    Extended variant

    eri:
    class: [string]
    threshold: [real]
    acceleration: [string]

  • Default
  • eri:
       class:        llll
       threshold:    1.e-10
       acceleration: none
    

  • Example
  • eri: ri-j

    eri:
       class:        ssss/abcd 
       threshold:    1.e-15
       acceleration: ri-j
    


grid

Specify atomic grids for the numerical evaluation of exchange-correlation DFT contributions.

  • Input block
  • Short variant

    grid: [grid-type]

    Extended variant

    grid:
    [element-index]:  [grid-type]
    [element-symbol]: [grid-type]

  • Default
  • grid: medium
    

  • Example
  • grid: large

    grid:
         C: medium
         5: coarse
    


pcm

Specify the polarizable continuum solvent model for SCF (and subsequent property) calculations.

  • Input block
  • Extended variant

    pcm:
    area: [real]
    solver: [solver]
    solvent: [solvent]
    probe-radius: [real]
    radii-set: [radii-set]

  • Default
  • pcm:
       area:         0.3
       solver:       cpcm
       solvent:      none 
       radii-set:    allinger 
       probe-radius: 1.385 
    

  • Example

initmo

Provide starting/initial molecular orbitals for SCF calculations.

  • Input line
  • initmo: [string]
  • Default
  • initmo: atomic

  • Example
  • initmo: eht


charge

Specify the total molecular charge.

  • Input line
  • charge: [integer]
  • Default
  • charge: 0

  • Example
  • charge: -2


multiplicity

Specify the spin multiplicity.

  • Input line
  • multiplicity: [integer]
  • Default
  • multiplicity: 1  #singlet

  • Example
  • multiplicity: 3  #triplet


convergence

Specify the convergence threshold for SCF iterations.

  • Input line
  • convergence: [real]
  • Default
  • convergence: 1.0e-06

  • Example
  • convergence: 2.5e-5


maxiterations

Specify the maximum number of SCF iterations.

  • Input line
  • maxiterations: [integer]
  • Default
  • maxiterations: 30

  • Example
  • maxiterations: 25


nc-model

Specify the nuclear charge distribution model.

  • Input line
  • nc-model: [string]
  • Default
  • nc-model: point

  • Example
  • nc-model: gauss


cscale

Scale the speed of light by a factor.

  • Input line
  • cscale: [real]
  • Default
  • cscale: 1.0

  • Example
  • cscale: 20.0


soscale

Scale the spin-orbit operators by a factor.

  • Input line
  • soscale: [real]
  • Default
  • soscale: 1.0

  • Example
  • soscale: 0.0


checkpoint

Specify the frequency of data checkpointing during SCF iterations.

  • Input line
  • checkpoint: [integer]
  • Default
  • checkpoint: 10

  • Example
  • checkpoint: 2


spin

Control the initial orientation of spin polarization in relativistic SCF calculations.

  • Input line
  • spin: [string]
  • Default
  • spin: z

  • Example
  • spin: x


spinfix

Impose a spin fixation procedure in relativistic SCF calculations of open-shell molecules.

  • Input line
  • spinfix: [string]
  • Default
  • spinfix: off

  • Example
  • spinfix: on


geo-units

Specify units in which the molecular geometry is provided.

  • Input line
  • geo-units: [string]
  • Default
  • geo-units: angstrom

  • Example
  • geo-units: bohr


mo-analysis

Specify the type of molecular orbitals analysis.

  • Input line
  • mo-analysis: [string]
  • Default
  • none

  • Example
  • mo-analysis: mulliken


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Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu