Differences between revisions 3 and 59 (spanning 56 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.

Gridtype

DFT grid type control, integer.
- 0, Radial(new kind Chebeshev used by Becke) Angular(Lebedev).
- 1, Radial(Chebeshev) Angular(Lebedev).
- 2, Radial(Eular-Maclarin) Angular(Lebedev).
- 3, Radial(ut_rad) Angular(Lebedev).
Default: 0

Partitiontype

DFT grid partition type control, integer.
- 0: Becke partition. 1: Stratmann-Scuseria-Frisch partition.
Default: 0

Numinttype

Numerical integration code control, in form x*10+y.
- y: 0, use default numerical integration code, else debug old numerical integration code.
- x: print control parameter for default numerical integration code, only useful when y==0
Default: 0

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

When use debug numerical integration (see NUMINTTYPE):
- If the numerical integral $\rho_{\mu}^k<threshRho$ , the basis $\chi_{\mu}$ will be neglected at grid batch k. The $\rho_{\mu}^k$ is defined as
  - $\rho_{\mu}^k=\sum_{i\in batch k} w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)$
  Default value: $ThreshRho=\frac{thresh\_{ene}}{maxradgrid*maxanggrid*natom}$
When use default numerical integration:
- Neglect the basis $\chi_{\mu}(r)$ , if $r\geq r_{\mu}$ . The $r_{\mu}$ is defined as
  - $f(r_{\mu})=\int_{r_{\mu}}^{\infty} \chi_{\mu}^2 r^2dr = ThreshRho$
  If input values is $\eta$ ,
  - $ThreshRho = \left \{ \begin{array}{ll} 10^{-10} & default \\ 10^{-\eta} & \eta \geq 1 \\ \eta & \eta < 1 \end{array} \right.$

ThreshBSS

Only useful when use default numerical integration.
- Neglect the basis $\chi_{\mu}(r)$ at grid batch k, if $f_{\mu}\leq ThreshBSS$ . The $f_{\mu}$ is defined as
  - $f_{\mu}=\sum_{r_g \in k} |\chi_{\mu}| \sqrt{w(r_g)}$
  If input values is $\eta$ ,
  - $ThreshBSS = \left \{ \begin{array}{ll} min(10^{-8}, \sqrt{ThreshRho}/N) & default,\ N=\frac{NumberOfGridBatch\times 10}{NumberOfAtom} \\ 10^{-\eta} & \eta \geq 1 \\ \eta & \eta < 1 \end{array} \right.$

Coulpot

Integer number, control parameter for generation of Coulomb (Vc) and Nuclear attraction (Vn) matrix.
- 0 get both Vc and Vn by analytical integration.
- 1 get coulomb potential with multipolar expansion, and get Vc by numerical integration.
- 2 get coulomb potential with multipolar expansion, and get both Vc and Vn by numerical integration.
default: 0
- NOTE, when do Hartree-Fock or Hybrid DFT with numerical integration of coulomb matrix, must use sketeleton matrix method to do 2e-integral, i.e., need keywork skeleton in module Compass.

Coulpotlmax

Max L value for coulomb potential multipolar expansion. Default value: 8

Coulpottol

Cutoff threshold parameter for coulomb potential multipolar expansion, more higher more accurate. Default value: 8.

SCF convergence

MAXITER

The maximum Number of SCF iteration

NODIIS

Logical control parameter. 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

$SCF
threshconverg                                                               
1.d-6 1.d-4
$END

THRDIIS

Threshold to turn on DIIS. Default: 0.15.

DIISmode

DIISmode: 
0: diisdim goes from 0 to maxdiis, then cycles to 0. And reset to 0 when diis fails. 
1: diisdim goes from 0 to maxdiis, keeps maxdiis. And throw the oldest vector (reduce diisdim) when diis fails.
Default: 0.

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(default);
IAUFBAU = 2, electrons complies with specific occupation pattern based on maximum occupation method(mom);
IAUFBAU = 3, electrons complies with specific occupation pattern based on maximum occupation method(mom).Update MO coefficients and reorder occupied orbitals in each iteration.  
WARNING if IAUFBAU=2 or 3 without initial guess=read (this means initial guess is bad), the result is unpredictable.

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.

$SCF
checklin
$END

ΤΟLLIN

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

ifPair

used to excite electrons (MOM)with following keywords:
hpalpha,hpbeta
then with number of partical-hole pairs N
then with 2N lines specificate partical-hole pairs. (0 is do nothing, indexes start from 1)
eg. the molecular is has 4 irreducible representation, we want to excite electrons from orb 5,6 to 8,9 in rep 1 and 3 to 4 in rep 3 (alpha) & 7 to 8 in rep 1(beta):

ifpair
hpalpha
2
5 0 3 0
8 0 4 0
6 0 0 0
9 0 0 0
hpbeta
1
7 0 0 0
8 0 0 0

this should be combined with iaufbau=2 or 3.
WARNING: this function will not check whether partical orbital is filled or whether hole orbiltal is not filled.

pinalpha , pinbeta

specificate fix orbitals
first line specificates the number of fix orbitals
then with N lines specificate fix orbitals. (0 is do nothing, indexes start from 1)
(somewhat likes hpalpha/hpbeta input)
these keywords leads to SCF_solver from solve FC=SCE to $\tilde{F}U=UE,\tilde{F}=C^\dagger FC$

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 3 as of 2013-09-12 10:15:49 → 
  Size: 6401
  Editor: 10
  Comment:
+   ← Revision 59 as of 2017-07-13 14:44:05 → ⇥
  Size: 13627
  Editor: 162
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 7:
-= Scf =
+= SCF =
 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 82:
+Line 132:
+=== Gridtype ===
{{{#!wiki
  DFT grid type control, integer.
   * 0,  Radial(new kind Chebeshev used by Becke) Angular(Lebedev).
   * 1,  Radial(Chebeshev)                        Angular(Lebedev).
   * 2,  Radial(Eular-Maclarin)                   Angular(Lebedev).
   * 3,  Radial(ut_rad)                           Angular(Lebedev).
  Default: 0
}}}

=== Partitiontype ===
{{{#!wiki
  DFT grid partition type control, integer.
    0:  Becke partition.
    1:  Stratmann-Scuseria-Frisch partition.
  Default: 0
}}}
=== Numinttype ===
{{{#!wiki
  Numerical integration code control, in form x*10+y.
   * y: 0, use default numerical integration code, else debug old numerical integration code.
   * x: print control parameter for default numerical integration code, only useful when y==0
  Default: 0
}}}
-Line 90:
+Line 165:
-           None Direct SCF, do not use direct grid.
+  None Direct SCF, do not use direct grid.
-Line 102:
+Line 177:
-Line 104:
+Line 180:
-  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: $ThreshRho=\frac{thresh\_ene}{maxradgrid*maxanggrid*natom}$
}}}

== SCF convergence ===
=== Maxiter ===
{{{#!wiki
 Number of maxim iterations in SCF.
}}}

=== Nodiis ===
{{{#!wiki
 Disable DIIS.
}}}
+ When use debug numerical integration (see NUMINTTYPE):
  If the numerical integral <<latex($\rho_{\mu}^k<threshRho$)>>, the basis <<latex($\chi_{\mu}$)>> will be neglected at grid batch k.
  The <<latex($\rho_{\mu}^k$)>> is defined as
     <<latex($\rho_{\mu}^k=\sum_{i\in batch k} w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)$)>>
  Default value: <<latex($ThreshRho=\frac{thresh\_{ene}}{maxradgrid*maxanggrid*natom}$)>>
 When use default numerical integration:
  Neglect the basis <<latex($\chi_{\mu}(r)$)>>, if <<latex($r\geq r_{\mu}$)>>.
  The <<latex($r_{\mu}$)>> is defined as
     <<latex($f(r_{\mu})=\int_{r_{\mu}}^{\infty} \chi_{\mu}^2 r^2dr = ThreshRho$)>>
  If input values is <<latex($\eta$)>>,
   <<latex($ ThreshRho = \left \{ \begin{array}{ll} 10^{-10} & default \\ 10^{-\eta} & \eta \geq 1 \\ \eta & \eta < 1 \end{array} \right. $)>>
}}}
=== ThreshBSS ===
{{{#!wiki
 Only useful when use default numerical integration.
  Neglect the basis <<latex($\chi_{\mu}(r)$)>> at grid batch k, if <<latex($f_{\mu}\leq ThreshBSS$)>>.
  The <<latex($f_{\mu}$)>> is defined as
     <<latex($f_{\mu}=\sum_{r_g \in k} |\chi_{\mu}| \sqrt{w(r_g)}$)>>
  If input values is <<latex($\eta$)>>,
   <<latex($ ThreshBSS = \left \{ \begin{array}{ll} min(10^{-8}, \sqrt{ThreshRho}/N) & default,\ N=\frac{NumberOfGridBatch\times 10}{NumberOfAtom} \\ 10^{-\eta} & \eta \geq 1 \\ \eta & \eta < 1 \end{array} \right. $)>>
}}}

=== Coulpot ===
{{{#!wiki
 Integer number, control parameter for generation of Coulomb (Vc) and Nuclear attraction (Vn) matrix.
  * 0 get both Vc and Vn by analytical integration.
  * 1 get coulomb potential with multipolar expansion, and get Vc by numerical integration. 
  * 2 get coulomb potential with multipolar expansion, and get both Vc and Vn by numerical integration. 
 default: 0

   NOTE, when do Hartree-Fock or Hybrid DFT with numerical integration of coulomb matrix, must use sketeleton matrix method to do 2e-integral, i.e., need keywork skeleton in module Compass.
}}}

=== Coulpotlmax ===
{{{#!wiki
  Max L value for coulomb potential multipolar expansion.
  Default value: 8
}}}

=== Coulpottol ===
{{{#!wiki
  Cutoff threshold parameter for coulomb potential multipolar expansion, more higher more accurate.
  Default value: 8.
}}}

== SCF convergence ==
=== MAXITER ===
{{{
The maximum Number of SCF iteration
}}}
=== NODIIS ===
{{{
Logical control parameter. Disable DIIS.
}}}
-Line 127:
+Line 238:
-Line 132:
+Line 242:
-Line 137:
+Line 246:
-Line 140:
+Line 248:
   Convergence threhhold.
-Line 143:
+Line 251:
+{{{
$SCF
threshconverg                                                               
1.d-6 1.d-4
$END
}}}
-Line 148:
+Line 261:
+=== DIISmode ===
{{{
DIISmode: 
0: diisdim goes from 0 to maxdiis, then cycles to 0. And reset to 0 when diis fails. 
1: diisdim goes from 0 to maxdiis, keeps maxdiis. And throw the oldest vector (reduce diisdim) when diis fails.
Default: 0.
}}}
-Line 153:
+Line 272:
-Line 158:
+Line 276:
-Line 163:
+Line 280:
-=== 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(default);
IAUFBAU = 2, electrons complies with specific occupation pattern based on maximum occupation method(mom);
IAUFBAU = 3, electrons complies with specific occupation pattern based on maximum occupation method(mom).Update MO coefficients and reorder occupied orbitals in each iteration.  
WARNING if IAUFBAU=2 or 3 without initial guess=read (this means initial guess is bad), the result is unpredictable. 
}}}


== 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 310:
-Line 183:
+Line 313:
   delta P will be used in integral prescreening instead of P.
-Line 186:
+Line 316:
-Line 191:
+Line 318:
-  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 323:
   value and perform screening.
-Line 201:
+Line 327:
-Line 211:
+Line 336:
-Line 216:
+Line 340:
-Line 221:
+Line 344:
-Line 226:
+Line 348:
-  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 354:
   Values: -1 Do not cut tail.  1 Project a LMO into fragment with largest Lowdin population.
-Line 254:
+Line 362:
-=== 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.
}}}
{{{
$SCF
checklin
$END
}}}
=== ΤΟLLIN ===
{{{#!wiki
Tolerance of basis set linear dependent. Default value 1.d-7.
}}}

=== ifPair ===
{{{#!wiki
used to excite electrons (MOM)with following keywords:<<BR>>
hpalpha,hpbeta<<BR>>
then with number of partical-hole pairs N<<BR>>
then with 2N lines specificate partical-hole pairs. (0 is do nothing, indexes start from 1)<<BR>>
eg. the molecular is has 4 irreducible representation, we want to excite electrons from orb 5,6 to 8,9 in rep 1 and 3 to 4 in rep 3 (alpha) & 7 to 8 in rep 1(beta):
}}}
{{{
ifpair
hpalpha
2
5 0 3 0
8 0 4 0
6 0 0 0
9 0 0 0
hpbeta
1
7 0 0 0
8 0 0 0
}}} 
{{{#!wiki
this should be combined with iaufbau=2 or 3.<<BR>>
WARNING: this function will not check whether partical orbital is filled or whether hole orbiltal is not filled.
}}}
=== pinalpha , pinbeta ===
{{{#!wiki
specificate fix orbitals<<BR>>
first line specificates the number of fix orbitals<<BR>>
then with N lines specificate fix orbitals. (0 is do nothing, indexes start from 1)<<BR>>
(somewhat likes hpalpha/hpbeta input)<<BR>>
these keywords leads to SCF_solver from solve FC=SCE to <<latex($\tilde{F}U=UE,\tilde{F}=C^\dagger FC$)>> <<BR>>
-Line 264:
+Line 415:
+== 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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