Scf

HF/DFT.

General keywords

RHF/UHF/ROHF

Must input one of them if Hartree-Fock calculation is required. Require for restricted/unrestricted/restricted open shell Hartree-Fock calculations.

Example:

$Scf
RHF
$end

RKS/UKS/ROKS

Must input one of them if Kohn-Sham calculation is required. Require for restricted/unrestricted/restricted open shell Kohn-Sham calculations.

Occupy

• Used in RHF/RKS. Set double occupied number of each irreps. The following line is an integer array, $noccu(i),i=1,\cdots, nirreps$.

Alpha

• Used in UHF/ROHF/UKS/ROKS. Set number of alpha orbitals in each irreps. The following line is an integer array, $nalpha(i),i=1,\cdots, nirreps$.

Beta

• Used in UHF\/ROHF\/UKS\/ROKS. Set number of alpha orbitals in each irreps. The following line is an integer array,$ nbeta(i),i=1,\cdots , nirreps$.

Charge

• Charge of the state.

Spin

• Spin of the state. The value is 2S+1.

keyword

DFT calculation keywords

DFT

• DFT functional used in Korn-Sham calculation.

RS

• Alpha and beta value in CAM calculation. The following line are two float number. For example : 0.33 0.15

D3

• Grimmers dispersion corrrection for DFT.

DFT grid keywords

NPTRAD

• Number of radius grid points.

NPTANG

• Number of angular grid points.

Grid

• Set DFT grid. Support values are: Ultra Coarse, Coarse, Medium, Fine, Ultra Fine, SG1.

NoSymGrid

• Do not use symmetry dependent grid. Only for debugging.

DirectGrid

• Use DirectGrid. Basis set values on the grid points are calculated directly. Default: Direct SCF, use direct grid.

  • None Direct SCF, do not use direct grid.

NoDirectGrid

• Force to do not use direct grid.

NoGridSwitch

• For direct SCF, DFT grid can be switched. At the beging of iteration, Ultra coase grid will be used. After energer change is little than a value, such as 1.d-4, the medium grid or user setted grid

  will be used. NoGridSwitch dissiable grid switch and use default grid directly.

ThreshRho

• If the numerical integral $\rho_{\mu}<threshRho$, the basis $\chi_{\mu}$ will be neglected. The $\rho_{\mu}$ is defined as \begin{align*}

  • \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)
  \end{align*}

  Default value: $ThreshRho=\frac{thresh\_ene}{maxradgrid*maxanggrid*natom}$

Keyword3

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Expert keywords

Keyword3

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Keyword4

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Depend Files

Examples