Differences between revisions 4 and 40 (spanning 36 versions)

Scf

Contents

Scf
Depend Files
Examples
1. How to perform a direct DFT calculation with B3LYP functional?
2. How to read molecular orbital as initial guess orbital or restart SCF calculation?

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 beta 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.

LSDA:
- ex_fun=1 co_fun=1
SVWN5:
- ex_fun=1 co_fun=2
PW91:
- ex_fun=3 co_fun=3
SAOP:
- ex_fun=30 co_fun=30
BLYP:
- ex_fun=4 co_fun=8
BHHLYP
- ex_fun=21 co_fun=8
B2PLYP
- ex_fun=22 co_fun=8
B3LYP
- ex_fun=20 co_fun=0
LC-BLYP
- ex_fun=104 co_fun=8
CAM-B3LYP
- alpha=0.19d0 beta=0.46d0 ex_fun=120 co_fun=0
B3PW91
- ex_fun=27 co_fun=0
PBE PBE0 VBLYP GBLYP SF5050 LC-BVWN5 LC-BLYP SAOP

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

Control parameter of electron occupation protocol in each SCF iteration.
IAUFBAU = 1, electron occupation obeys Aufbau principle;
IAUFBAU = 2, electrons complies with specific occupation pattern based on maximum occupation method(mom);
IAUFBAU = 3,

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. The old orbital saves in a file named "inporb" in BDF_TMPDIR . 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.

CHECKLIN

Check if the basis sets is linear dependent. If diffuse basis set is used, SCF do not converge or ridiculous energy observed, it is better to check linear dependent of the basis set.

ΤΟLLIN

Tolerance of basis set linear dependent. Default value 1.d-7.

Depend Files

Filename	Description	Format

Examples

How to perform a direct DFT calculation with B3LYP functional?

$COMPASS 
Title
 Cocaine Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
Geometry
  XYZ               # The molecule geometry will be read from file $BDFTASK.xyz 
End Geometry
Skeleton          # This keyword must be used.
$End

$xuanyuan
Direct              # Direct SCF.
Schwarz          # Schwarz prescreening.
$end

$scf
RKS
DFT functional
 B3LYP
Molden     # This keyword is used to output SCF orbital to molden format file.
$end

How to read molecular orbital as initial guess orbital or restart SCF calculation?

Suppose you have performed a calculation and generated aSCF orbital file in your work directory as test.scforb. Usually, this file atomically generated by SCF module. This file also can be used to restart SCF calculation via read it as initial guess orbital.

$COMPASS 
Title
 Cocaine Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
Geometry
  XYZ    # The molecule geometry will be read from file $BDFTASK.xyz. 
End Geometry
Skeleton          # This keyword must be used.
$End

$xuanyuan
Direct              # Direct SCF.
Schwarz          # Schwarz prescreening.
$end

# Copy orbital file test.scforb as inporb in BDF_TMPDIR
% cp $BDF_WORKDIR/test.scforb $BDF_TMPDIR/inporb

$scf
RKS
DFT functional
 B3LYP
Guess       # Read orbital as  initial guess orbital
 Read
Molden     # This keyword is used to output SCF orbital to molden format file.
$end

-  ⇤ ← Revision 4 as of 2013-09-12 10:16:39 → 
  Size: 6400
  Editor: 10
  Comment:
+   ← Revision 40 as of 2015-05-22 02:15:54 → ⇥
  Size: 9038
  Editor: junziliu
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 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 27:
-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.
 Line 41:
-  Used in UHF\/ROHF\/UKS\/ROKS. Set number of alpha orbitals in each irreps.
+  Used in UHF\/ROHF\/UKS\/ROKS. Set number of beta orbitals in each irreps.
 Line 59:
+ Commonly used functionals: SVWN5, BLYP, B3LYP, CAM-B3LYP, etc. 
}}}

{{{#!wiki

 LSDA:
    ex_fun=1    
    co_fun=1
 SVWN5:
    ex_fun=1
    co_fun=2
 PW91:
    ex_fun=3
    co_fun=3
 SAOP:
    ex_fun=30
    co_fun=30
 BLYP:
    ex_fun=4
    co_fun=8
 BHHLYP
    ex_fun=21
    co_fun=8
 B2PLYP
    ex_fun=22
    co_fun=8
 B3LYP
    ex_fun=20
    co_fun=0
 LC-BLYP
    ex_fun=104
    co_fun=8
 CAM-B3LYP
    alpha=0.19d0
    beta=0.46d0
    ex_fun=120
    co_fun=0
 B3PW91
   ex_fun=27
   co_fun=0
 PBE
 PBE0
 VBLYP
 GBLYP
 SF5050
 LC-BVWN5
 LC-BLYP
 SAOP
-Line 90:
+Line 140:
-           None Direct SCF, do not use direct grid.
+  None Direct SCF, do not use direct grid.
-Line 102:
+Line 152:
-Line 104:
+Line 155:
-  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: $ThreshRho=\frac{thresh\_ene}{maxradgrid*maxanggrid*natom}$
+  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($ThreshRho=\frac{thresh\_{ene}}{maxradgrid*maxanggrid*natom}$)>>
-Line 117:
+Line 166:
-Line 122:
+Line 170:
-Line 127:
+Line 174:
-Line 132:
+Line 178:
-Line 137:
+Line 182:
-Line 140:
+Line 184:
   Convergence threhhold.
-Line 143:
+Line 187:
-Line 148:
+Line 191:
-Line 153:
+Line 195:
-Line 158:
+Line 199:
-Line 163:
+Line 203:
-=== iAufbau ===
{{{#!wiki
  Enable or disable Aufbau law to change orbital occupation number in SCF iteration.
}}}


FOA
FCA
FVA
+=== IAUFBAU ===
{{{
Control parameter of electron occupation protocol in each SCF iteration.
IAUFBAU = 1, electron occupation obeys Aufbau principle;
IAUFBAU = 2, electrons complies with specific occupation pattern based on maximum occupation method(mom);
IAUFBAU = 3, 
}}}


== 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.
}}}
-Line 179:
+Line 232:
-Line 183:
+Line 235:
   delta P will be used in integral prescreening instead of P.
-Line 186:
+Line 238:
-Line 191:
+Line 240:
-  For debugging. Set a stick threshhold for integral prescreening directly. Thresh\_ene*1.d-4.
}}}

=== Nok2Prim  ===
+  For debugging. Set a strict threshold (thresh_rho=1.d-4) for integral prescreening directly. 
}}}
=== Nok2Prim ===
-Line 197:
+Line 245:
   value and perform screening.
-Line 201:
+Line 249:
-Line 211:
+Line 258:
-Line 216:
+Line 262:
-Line 221:
+Line 266:
-Line 226:
+Line 270:
-  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
}}}

=== print ===
{{{#!wiki
  Print level.
}}}
  === iprtmo ===
{{{#!wiki
  Require to print MO coefficients.
  Values: 1 Only print orbital energy and occupation numbers. 2 Print all information.
}}}
+  If Read is used, the old orbital will be read. The old orbital  saves in a file named "inporb"  in BDF_TMPDIR . It is generated by previous
  SCF calcualtion with the name Task.scforb.
}}}
-Line 246:
+Line 276:
   Values: -1 Do not cut tail.  1 Project a LMO into fragment with largest Lowdin population.
-Line 254:
+Line 284:
-=== Keyword4 ===
{{{#!wiki
xxx
}}}
+=== CHECKLIN ===
{{{#!wiki
Check if the basis sets is linear dependent. If diffuse basis set is used, SCF do not converge or ridiculous energy observed, it is better to check linear dependent of the basis set.
}}}

=== ΤΟLLIN ===
{{{#!wiki
Tolerance of basis set linear dependent. Default value 1.d-7.
}}}
-Line 264:
+Line 300:
+== How to perform a direct DFT calculation with B3LYP functional?  ==
{{{
$COMPASS 
Title
 Cocaine Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
Geometry
  XYZ               # The molecule geometry will be read from file $BDFTASK.xyz 
End Geometry
Skeleton          # This keyword must be used.
$End

$xuanyuan
Direct              # Direct SCF.
Schwarz          # Schwarz prescreening.
$end

$scf
RKS
DFT functional
 B3LYP
Molden     # This keyword is used to output SCF orbital to molden format file.
$end
}}}

== How to read molecular orbital as initial guess orbital or restart SCF calculation? ==
Suppose you have performed a calculation and generated aSCF orbital file in your work directory as test.scforb. Usually, this file atomically generated by SCF module. This file also can be used to restart SCF calculation via read it as initial guess orbital.

{{{

$COMPASS 
Title
 Cocaine Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
Geometry
  XYZ    # The molecule geometry will be read from file $BDFTASK.xyz. 
End Geometry
Skeleton          # This keyword must be used.
$End

$xuanyuan
Direct              # Direct SCF.
Schwarz          # Schwarz prescreening.
$end

# Copy orbital file test.scforb as inporb in BDF_TMPDIR
% cp $BDF_WORKDIR/test.scforb $BDF_TMPDIR/inporb

$scf
RKS
DFT functional
 B3LYP
Guess       # Read orbital as  initial guess orbital
 Read
Molden     # This keyword is used to output SCF orbital to molden format file.
$end

}}}

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