Differences between revisions 2 and 16 (spanning 14 versions)

Scf

Contents

Scf
Depend Files
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. Commonly used functionals: SVWN5, BLYP, B3LYP, CAM-B3LYP, etc.

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
- $\rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)$
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 and output SCF orbital into Molden format

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 strict threshold (thresh_rho=1.d-4) for integral prescreening directly.

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.

LinK

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

We want perform a direct DFT calculation with B3LYP functional. The molecule geometry is putted in "cocaine.xyz".

$COMPASS Title

Cocaine Molecule test run, CC-PVDZ

Basis

CC-PVDZ

Geometry

cocaine.xyz

End Geometry Skeleton # This keyword must be used. $End

$xuanyuan Direct Schwarz $end

$scf RKS DFT functional

B3LYP

Molden # This keyword is used to output SCF orbital to molden format for visualization and perform wave function analyze. $end

-  ⇤ ← Revision 2 as of 2013-09-12 10:02:17 → 
  Size: 3274
  Editor: 10
  Comment:
+   ← Revision 16 as of 2013-11-14 13:58:54 → ⇥
  Size: 7069
  Editor: plutonium
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 7:
-Line 9:
+Line 8:
-Line 16:
+Line 13:
-Line 21:
+Line 16:
-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.
}}}
-Line 25:
+Line 19:
-Line 30:
+Line 25:
-Line 33:
+Line 27:
-Must input one of them if Kohn-Sham calculation is required. Require for restricted/unrestricted/restricted open shell  Kohn-Sham calculations.
}}}

===  Occupy ===
+  Must input one of them if Kohn-Sham calculation is required. Require for restricted/unrestricted/restricted open shell  Kohn-Sham   calculations.
}}}
=== Occupy ===
-Line 41:
+Line 34:
-Line 46:
+Line 38:
 }}}
-Line 54:
+Line 44:
-Line 59:
+Line 48:
-Line 64:
+Line 52:
-Line 67:
+Line 54:
-}}}

== DFT calculation keywords ==
+}}}
== DFT functional keywords ==
-Line 74:
+Line 59:
-}}}
+ Commonly used functionals: SVWN5, BLYP, B3LYP, CAM-B3LYP, etc.

}}}
-Line 81:
+Line 68:
-Line 86:
+Line 72:
-Line 92:
+Line 77:
-Line 97:
+Line 81:
-Line 102:
+Line 85:
-Line 107:
+Line 89:
-Line 112:
+Line 93:
-           None Direct SCF, do not use direct grid.
}}}
+  None Direct SCF, do not use direct grid.
}}}
-Line 119:
+Line 99:
-Line 123:
+Line 102:
   After energer change is little than a value, such as 1.d-4, the medium grid or user setted grid
-Line 129:
+Line 108:
-  If the numerical integral $\rho_{\mu}<threshRho$, the basis $\chi_{\mu}$ will be neglected. 
  The $\rho_{\mu}$ is defined as
+  If the numerical integral <<latex($\rho_{\mu}<threshRho$)>>, the basis <<latex($\chi_{\mu}$)>> will be neglected.
  The <<latex($\rho_{\mu}$)>> is defined as
     <<latex($\rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)$)>>
  Default value: <<latex($ThreshRho=\frac{thresh\_{ene}}{maxradgrid*maxanggrid*natom}$)>>
}}}

== SCF convergence ==
=== Maxiter ===
{{{#!wiki
 Number of maxim iterations in SCF.
}}}
=== Nodiis ===
{{{#!wiki
 Disable DIIS.
}}}
=== MaxDiis ===
{{{#!wiki
  Maxim number of Diis space. Default: 8
}}}
=== THRENE ===
{{{#!wiki
  Convergence threshhold for energy. Default: 1.d-8.
}}}
=== THRDEN ===
{{{#!wiki
  Convergence threshhold for density matrix. Default: 3.d-6.
}}}
=== ThreshConverg ===
{{{#!wiki
  Convergence threhhold.
  Two float value: DeltaE  DeltaD
}}}
=== THRDIIS ===
{{{#!wiki
 Threshold to turn on DIIS. Default: 0.15.
}}}
=== Vshift ===
{{{#!wiki
  Level shift value.
}}}
=== Damp ===
{{{#!wiki
 Damping value.
}}}
=== Icheck ===
{{{#!wiki
 Check Aufbau law.
}}}
=== iAufbau ===
{{{#!wiki
  Enable or disable Aufbau law to change orbital occupation number in SCF iteration.
}}}
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.
}}}

== Expert keywords ==
=== IfNoDeltaP ===
{{{#!wiki
 Dissable using DeltaP to update Fock matrix.
}}}
=== IfDeltaP ===
{{{#!wiki
  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 ===
{{{#!wiki
  For debugging. Set a strict threshold (thresh_rho=1.d-4) for integral prescreening directly. 
}}}
=== Nok2Prim ===
{{{#!wiki
  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 ===
{{{#!wiki
  Fix factor for incremental fock update. If the factor is not fixed, use the formular
-Line 132:
+Line 203:
-    \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 ===
+    fac=1-\frac{D^{n+1}-D^n}{D^{n+1}*D^{n+1}} \\
    F^{n+1}=F^n+fac*\delta F
  \end{align*}
  if using fixed factor, fac=1.d0.
}}}
=== Jengin ===
{{{#!wiki
 Use Jengin method calculate J matrix. In debugging, not support now.
}}}
=== LinK ===
{{{#!wiki
 Use LinK calculate K matrix. In debugging, not support now.
}}}
=== Guess ===
{{{#!wiki
 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 ===
{{{#!wiki
  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 ===
-Line 141:
+Line 238:
-== Expert keywords ==
=== Keyword3 ===
{{{#!wiki
xxx
}}}

=== Keyword4 ===
{{{#!wiki
xxx
}}}
-Line 155:
+Line 239:
-|| Filename || Description || Format ||
||          ||             ||        ||
+||Filename ||Description ||Format ||
|| || || ||
-Line 160:
+Line 244:
+We want perform a direct DFT calculation with B3LYP functional. The molecule geometry is putted in "cocaine.xyz".
{{{#!wiki

$COMPASS 
Title
 Cocaine Molecule test run, CC-PVDZ
Basis
 CC-PVDZ
Geometry
  cocaine.xyz
End Geometry
Skeleton    # This keyword must be used.
$End

$xuanyuan
Direct
Schwarz
$end

$scf
RKS
DFT functional
 B3LYP
Molden     # This keyword is used to output SCF orbital to molden format for visualization and perform wave function analyze.
$end
}}}

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