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Deletions are marked like this. Additions are marked like this.
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Must input one of them if Hartree-Fock calculation is required. Require for restricted/unrestricted/restricted open shell Hartree-Fock calculations.   Must input one of them if Hartree-Fock calculation is required. Require for restricted/unrestricted/restricted open shell Hartree-Fock   calculations.
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Must input one of them if Kohn-Sham calculation is required. Require for restricted/unrestricted/restricted open shell Kohn-Sham calculations.   Must input one of them if Kohn-Sham calculation is required. Require for restricted/unrestricted/restricted open shell Kohn-Sham   calculations.
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          None Direct SCF, do not use direct grid.   None Direct SCF, do not use direct grid.
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  \begin{align*}
    \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)
  \end{align*}
 Default value: $ThreshRho=\frac{thresh\_ene}{maxradgrid*maxanggrid*natom}$
}}}

== SCF convergence ===		 }}}
   {{{#!latex
     \begin{equation}
         \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)
      \end{equation}
   }}}
  Default value: $ThreshRho=\frac{thresh\_{ene}}{maxradgrid*maxanggrid*natom}$


== SCF convergence ==
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  Convergence threhhold.    Convergence threhhold.
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FOA
FCA
FVA		 FOA FCA FVA

== Print and output SCF orbital into Molden format ==
=== print ===
{{{#!wiki
  Print level.
}}}
=== iprtmo ===
{{{#!wiki
  Require to print MO coefficients.
  Values: 1 Only print orbital energy and occupation numbers. 2 Print all information.
}}}
=== Molden ===
{{{#!wiki
  Output SCF orbital into Molden format file.
}}}
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  delta P will be used in integral prescreening instead of P.    delta P will be used in integral prescreening instead of P.
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=== Nok2Prim  ===		 === Nok2Prim ===
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  value and perform screening.    value and perform screening.
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=== print ===
{{{#!wiki
  Print level.
}}}
 
=== iprtmo ===
{{{#!wiki
  Require to print MO coefficients.
  Values: 1 Only print orbital energy and occupation numbers. 2 Print all information.
}}}
  
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  Values: -1 Do not cut tail. 1 Project a LMO into fragment with largest Lowdin population.    Values: -1 Do not cut tail. 1 Project a LMO into fragment with largest Lowdin population.
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Scf

Contents

  1. Scf
    1. General keywords
      1. RHF/UHF/ROHF
      2. RKS/UKS/ROKS
      3. Occupy
      4. Alpha
      5. Beta
      6. Charge
      7. Spin
      8. keyword
    2. DFT functional keywords
      1. DFT
      2. RS
      3. D3
    3. DFT grid keywords
      1. NPTRAD
      2. NPTANG
      3. Grid
      4. NoSymGrid
      5. DirectGrid
      6. NoDirectGrid
      7. NoGridSwitch
      8. ThreshRho
    4. SCF convergence
      1. Maxiter
      2. Nodiis
      3. MaxDiis
      4. THRENE
      5. THRDEN
      6. ThreshConverg
      7. THRDIIS
      8. Vshift
      9. Damp
      10. Icheck
      11. iAufbau
    5. Print and output SCF orbital into Molden format
      1. print
      2. iprtmo
      3. Molden
    6. Expert keywords
      1. IfNoDeltaP
      2. IfDeltaP
      3. Optscreen
      4. Nok2Prim
      5. FixDif
      6. Jengin
      7. LinK
      8. Guess
      9. Cutlmotail
      10. Keyword4
  2. Depend Files
  3. Examples

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 functional 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{equation} \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i) \end{equation}

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

SCF convergence

Maxiter

  • Number of maxim iterations in SCF.

Nodiis

  • Disable DIIS.

MaxDiis

  • Maxim number of Diis space. Default: 8

THRENE

  • Convergence threshhold for energy. Default: 1.d-8.

THRDEN

  • Convergence threshhold for density matrix. Default: 3.d-6.

ThreshConverg

  • Convergence threhhold. Two float value: DeltaE DeltaD

THRDIIS

  • Threshold to turn on DIIS. Default: 0.15.

Vshift

  • Level shift value.

Damp

  • Damping value.

Icheck

  • Check Aufbau law.

iAufbau

  • Enable or disable Aufbau law to change orbital occupation number in SCF iteration.

FOA FCA FVA

print

  • Print level.

iprtmo

  • Require to print MO coefficients. Values: 1 Only print orbital energy and occupation numbers. 2 Print all information.

Molden

  • Output SCF orbital into Molden format file.

Expert keywords

IfNoDeltaP

  • Dissable using DeltaP to update Fock matrix.

IfDeltaP

  • Delta P is used to update density matrix. In direct SCF calculation, delta P will be used in integral prescreening instead of P. Default: true.

Optscreen

  • For debugging. Set a stick threshhold for integral prescreening directly. Thresh\_ene*1.d-4.

Nok2Prim

  • Disable primative integral screenning via K2 integrals. Use (SS|SS) esitimating primative integral value and perform screening. Default: Direct SCF, use K2 primative screening.
    • None Direct SCF, use (SS|SS) integral.

FixDif

  • Fix factor for incremental fock update. If the factor is not fixed, use the formular \begin{align*}

    • fac=1-\frac{D{n+1}-Dn}{D{n+1}*D{n+1}} \\ F{n+1}=Fn+fac*\delta F

    \end{align*} if using fixed factor, fac=1.d0.

Jengin

  • Use Jengin method calculate J matrix. In debugging, not support now.

  • Use LinK calculate K matrix. In debugging, not support now.

Guess

  • Method to get initial guess orbital. The following line is a string.
    • Values: Atom, Hcore, Huckel, Read. If Read is used, the old orbital will be read and there is an extra line to set files contain old orbital. The filename is INPORB. It is generated by previous SCF calcualtion with the name Task.scforb

Cutlmotail

  • Methods to cut long Coulomb tails of Local molecular orital. Values: -1 Do not cut tail. 1 Project a LMO into fragment with largest Lowdin population.
    • 2 Similar with 1, but project a LMO into predefined group of fragments with largest Lowdin population. 3 Very stick cutoff. Project LMO to a fragment plus several atoms. The threshhold is 1.d-4.
    Comment: Method 1 is prefered if fragments are well defined. We can easy reduce compuations times in post
    • SCF calcualtion based on LMO because diffirent fragment interaction policy can be predefined, which will reduce ERIs need to be calculated.

Keyword4

xxx

Depend Files

Filename

Description

Format

Examples

scf (last edited 2022-11-03 14:37:07 by bsuo)