##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
#Please change following line to BDF module name


= expandmo =


<<TableOfContents(4)>>

{{{
Module expandmo is used to expand molecular orbital from a small basis set into a large basis set and construct automated MCSCF active space by Atomic Valence Active Space (AVAS) and imposed CAS (iCAS) by keywords VCMO and VLMO based on target atomic valence orbitals for CMO and FLMO/LMO, respectively. This module can be used to generate initial guess orbital of a large basis set calculation from the converged orbital of a small basis set calculation. Also, the expanded orbital can be used in dual-basis calculation approaches. AVAS is proposed by Garnet Kin-Lic Chan et al.(JCTC, 13, 4063-4078, 2017.) The AO basis set can also be generated and saved on file $BDF_WORKDIR/$BDFTASK.aobas for iCAS method. 
}}}


== General keywords ==
=== Overlap ===
{{{#!wiki
Overlap is used to expand molecular orbital from a small basis set into a large basis set.
}}}


=== MINBAS ===
{{{#!wiki
set valence AO such as five 3d atomic orbitals as target atomic orbitals. example file is test086.inp

minbas

5

1Co|3D-2

1Co|3D-1

1Co|3D0 

1Co|3D1 

1Co|3D2

}}}

=== VAOBAS ===
{{{#!wiki
set valence AO such as five 3d atomic orbitals as target atomic orbitals. example file is test086.inp
10 - 14 are the number of target 3d VOAO. 

vaobas

5

10 11 12 13 14
}}}



=== AOPXYZ ===
{{{#!wiki
rotate each OAO 2p orbital so that the new Pz is vertical to molecular plan. For example, there are two Pi fragments
the first one has comprised 4 pz (which is the number of first p orbitals) AOs of 3 12 21 30, 
and the second one has 2 AOs of 41 52. 

Notice that the AO index of each atom is the first p orbital of each subshell and all the p orbitals of this subshell are rotated. 

aopxyz

2 4         ! first number = 2 fragments, second number = AO number of the largest fragment.  

4           ! AO number of the first fragment 

3 12 21 30  ! AO index  of the first fragment 
 
2           ! AO number of the second fragment 
  
41 52       ! AO index  of the second fragment 

}}}

=== MINPXYZ ===
{{{#!wiki
rotate each MINBAS Pi planar fragment so that the new Pz is vertical to molecular plan. 

Notice that the AO symbol of each atom is the first p orbital of each subshell and all the p orbitals of this subshell are rotated. 

minpxyz

1 6

6

1C|2P-1 

2C|2P-1

3C|2P-1

4C|2P-1

6C|2P-1

8C|2P-1
}}}

=== SETPXYZ ===
{{{#!wiki
set the order of px, py, pz on the for each block of VOAO set. For example:

setpxyz

z x y  ! this means the first p orbital is pz and then px and py in order for the first block. Default is z y x for AOBAS and y z x for MINBAS. 

}}}

=== INCPXYZ ===
{{{#!wiki
set the order of px, py, pz on the MINBAS set and AOBAS needs not to set this increment. For example:

incpxyz

2  ! this means that there are two p orbital for each p component, such as 2pz, 3pz and 2px, 3px and 2py, 3py in order.
   ! default is 1.  

}}}

=== NOAO ===
{{{#!wiki
only print all AOs of the molecular system to help users to find VAOs on active sites. For example:

$expandmo

noao

$end

}}}


=== VOAO ===
{{{#!wiki
form only VOAOs of the molecular system. For example:

$expandmo

voao

5

10 11 12 13 14

$end

}}}

=== OAO ===
{{{#!wiki
form all OAOs of the molecular system. For example:

$expandmo

oao

$end

}}}

=== MINAO ===
{{{#!wiki
form all orthonormal MINBAS as OAO of the molecular system. For example:

$expandmo

minao

$end

}}}

=== ACTLMO ===
{{{#!wiki
form all orthonormal active CMOs/LMOs from the corresponding subsystems. For example:

$expandmo

vlmo

occao

4 4            ! occupied Alpha MO and Beta MO

actlmo

4              ! 4 subsystems have active CMOs/LMOs

14 1 0 1

21 1 0 1

21 1 0 1

14 1 0 1

5 4 4 5 

1 2 3 4 5

6 7 8 9

10 11 12 13

14 15 16 17 18

$end

}}}


=== AVAS ===
{{{#!wiki
Atomic Valence Active Space (AVAS) is used to automated construction MCSCF active space by set atomic valence orbitals.
}}}

=== VLMO ===
{{{#!wiki
Contract Fock matrix to valence OAO and diagonalize Fock and localize VCMOs to obtain valence LMO (VLMO) and automated selection of active LMOs or FLMOs. 
}}}

=== VCMO ===
{{{#!wiki
Contract Fock matrix to valence OAO and diagonalize Fock to obtain valence CMO (VCMO) and automated selection of active CMOs. For ROHF, default is that  occupied space = doubly + singly occupied spaces. 
}}}

=== Nonlocal ===
{{{#!wiki
For VLMO scheme, when use CMO as initial MOs, do not localize pre-CMOs and only match pre-CMOs and CMOs and does not transform CMOs. Default is .false. 
}}}

=== Bmat ===
{{{#!wiki
For VLMO scheme, use B matrix elements of occupied and virtual spaces to match pre-CMOs/LMOs and CMOs/LMOs. Default is .false. 
}}}

=== Bmat2 ===
{{{#!wiki
For VLMO scheme, use squared B matrix elements of occupied and virtual spaces to match pre-CMOs/LMOs and CMOs/LMOs. Default is .false. 
}}}

=== MOM ===
{{{#!wiki
For VLMO scheme, use occupation number of occupied and virtual spaces by MOM scheme to match pre-CMOs/LMOs and CMOs/LMOs. Default is .true. 
}}}

=== OCCAO ===
{{{#!wiki
Set valence OAO occupied alpha and Beta number for VCMO and VLMO. For example:

occao

5 3

}}}

=== NONOCC ===
{{{#!wiki
Set do not separately match occupied and virtual VCMOs or VLMOs with CMOs or LMOs for VCMO or VLMO scheme. If .true. all the VCMOs or VLMOs will match with CMOs or LMOs. 

Default is .false. 
}}}

=== ENECUT ===
{{{#!wiki
set CMO index which will not be used for pre-CMO and pre-LMO if the occupied (virtual) orbital energies of pre-CMOs are too low (or high). These pre-CMOs formed by selected VOAOs have been save as view molden file of $BDFTASK.vcmoorb.molden.
 
For example:

enecut

2    ! there are two CMOs will be deleted.

1 6  ! the cutted CMO index is 1 and 6, respectively.

}}}


=== SortPreCMO ===
{{{#!wiki
Sort Pre-CMO.
 
For example:

sortprecmo

2   ! there are two CMOs will be sorted.

1  5  ! 1 <==> 2 and 5 <===6>.
  
2  6
}}}

=== SortPreLMO ===
{{{#!wiki
Sort Pre-LMO.
 
For example:

sortprelmo

2   ! there are two LMOs will be sorted.

1  5  ! 1 <==> 2 and 5 <===6>.
  
2  6
}}}



=== CMOSELE ===
{{{#!wiki
set CMO index which will be used as semicanonical CMOs for both pre-CMO and pre-LMO if the occupied (virtual) orbital energies of them are too low (or high).
 
For example:

cmosele

2  2  ! semicanonical CMO numbers for occupied and virtual active CMOs/LMOs.

1 2   ! semicanonical CMO indexes for occupied active CMOs/LMOs.

5 6   ! semicanonical CMO indexes for virtual  active CMOs/LMOs. 

}}}


=== ROHF ===
{{{#!wiki
This keyword treat doubly and singly occupied spaces separately for both VCMO and VLMO for ROHF/UHF CMO/LMO. Default is .true.
}}}

=== UHF ===
{{{#!wiki
This keyword treat doubly and singly occupied spaces together for both VCMO and VLMO for ROHF/UHF CMO/LMO. Default is .false.
}}}


=== SVD ===
{{{#!wiki
Use SVD to assign active CMOs for VCMO if .true., or use SL=L(lammda)^2. 
}}}


== Expert keywords ==

=== Socc ===
{{{#!wiki
set threshold to cut small overlap between MOs and target atomic orbitals for occupied active orbitals by AVAS and VCMO. Default : 0.1

For example:

Socc
0.1
}}}

=== Svir ===
{{{#!wiki
set threshold to cut small overlap between MOs and target atomic orbitals for virtual active orbitals by AVAS and VCMO. Default : 0.1

For example:

Svir
0.1
}}}

=== Nearocc ===
{{{#!wiki
set threshold to find nearby occupied occupation number for keyword MOM on VLMO scheme. Default : 0.3 

For example:

nearocc
0.3
}}}

=== Nearvir ===
{{{#!wiki
set threshold to find nearby virtual occupation number for keyword MOM on VLMO scheme. Default : 0.3 

For example:

nearvir
0.3
}}}


=== Focc ===
{{{#!wiki
set threshold to cut small elements of overlap B matrix between MOs and target AOs for occupied active orbitals by VLMO. Default : 0.3
}}}

=== Fvir ===
{{{#!wiki
set threshold to cut small elements of overlap B matrix between MOs and target AOs for virtual active orbitals by VLMO. Default : 0.3
}}}


= Depend Files =

|| Filename || Description || Format ||
||  task.chkfil1        ||  Check file of the small basis set calculation.            ||  Binary      ||
||  task.chkfil2        ||  Check file of the large basis set calculation.            ||  Binary      ||
|| INPORB               || MO coefficients file of small basis set calculation.     ||  Fomatted ||
|| task.exporb        || Expanded MO coefficients. Save in BDF_WORKDIR     || Formatted ||

= Examples =

== Example1 ==
 * Here, we would calculate CH2 molecule by  a small basis set CC-PVDZ. Then the converged orbital will be expanded to aug-CC-PVDZ and used as the initial orbital for SCF calculation. The input file "ch2.inp" looks like

{{{

# First we perform a small basis set calculation by using CC-PVDZ.
$COMPASS
Title
 CH2 Molecule test run, cc-pvdz
Basis
 cc-pvdz
Geometry
 C     0.000000        0.00000        0.31399
 H     0.000000       -1.65723       -0.94197
 H     0.000000        1.65723       -0.94197
End geometry
UNIT
 Bohr
Check
$END

$XUANYUAN
$END

$SCF
RHF
Occupied
3  0  1  0
$END

#Change the name of check file.
%mv $BDF_WORKDIR/ch2.chkfil $BDF_WORKDIR/ch2.chkfil1
#Copy SCF converged orbital to work directory inporb.
%mv $BDF_WORKDIR/ch2.scforb $BDF_WORKDIR/ch2.inporb

# Then we init a large basis set calculation by using aug-CC-PVDZ

$COMPASS
Title
 CH2 Molecule test run, aug-cc-pvdz
Basis
 aug-cc-pvdz
Geometry
 C     0.000000        0.00000        0.31399
 H     0.000000       -1.65723       -0.94197
 H     0.000000        1.65723       -0.94197
End geometry
UNIT
 Bohr
Check
$END

# Change name of check file for large basis set.
%mv $BDF_WORKDIR/ch2.chkfil $BDF_WORKDIR/test001_1.chkfil2

# Now we expand orbital.
$expandmo
$end

# Change name of check file for large basis set.
%mv $BDF_WORKDIR/ch2.chkfil2 $BDF_WORKDIR/ch2.chkfil
# Copy expanded orbital to work directory scforb as initial guess orbital.
%mv $BDF_WORKDIR/ch2.exporb $BDF_WORKDIR/ch2.scforb

$xuanyuan
$end

# Read expanded orbital as initial guess orbital.
$scf
RHF
Occupied
 3 0 1 0
Guess
 Read
$end

}}}

== Example2 ==
 * Here we calculate RHF/6-31G(d) and localize CMOs to LMOs by PM localization for benzene, and then automate selection of CAS(6,6) by AVAS and VCMO or VLMO methods and perform CASSCF(6,6)/6-31G(d) with respective to CMOs and LMOs, respectively. Here ANO-RCC-VDZ formed MINBAS or 6-31G(d) formed VOAOs are employed as auxiliary VAOs. We prefer using the same basis set as SCF calculation to form VOAOs in comparison with MINBAS and recommend to employ AVAS and VCMO to CMO and VLMO to LMO.

{{{

$COMPASS
Title
 C6H6 test run, cc-pvdz
Basis
ano-rcc-vdz
Geometry
 C                 -2.70374913   -1.20160278   -0.03131724
 C                 -3.36877041   -0.96275704   -1.24504929
 C                 -3.38068484   -0.97253941    1.17694524
 C                 -4.68569944   -0.49452990   -1.24739460
 H                 -2.85736558   -1.17024585   -2.18724091
 C                 -4.69462877   -0.50213841    1.16749678
 H                 -2.86196360   -1.16496360    2.11713128
 C                 -5.35413285   -0.26031975   -0.04310413
 H                 -5.19325874   -0.32216946   -2.19941675
 H                 -5.20574150   -0.31828054    2.11549401
 H                 -6.38350643    0.10446223   -0.04635751
 H                 -1.67454236   -1.56659596   -0.01732426
End geometry
nosym
norotate
$END

%cp $BDF_WORKDIR/$BDFTASK.chkfil $BDF_WORKDIR/$BDFTASK.chkfil1

$COMPASS
Title
 C6H6 test run, cc-pvdz
Basis
6-31gp
Geometry
 C                 -2.70374913   -1.20160278   -0.03131724
 C                 -3.36877041   -0.96275704   -1.24504929
 C                 -3.38068484   -0.97253941    1.17694524
 C                 -4.68569944   -0.49452990   -1.24739460
 H                 -2.85736558   -1.17024585   -2.18724091
 C                 -4.69462877   -0.50213841    1.16749678
 H                 -2.86196360   -1.16496360    2.11713128
 C                 -5.35413285   -0.26031975   -0.04310413
 H                 -5.19325874   -0.32216946   -2.19941675
 H                 -5.20574150   -0.31828054    2.11549401
 H                 -6.38350643    0.10446223   -0.04635751
 H                 -1.67454236   -1.56659596   -0.01732426
End geometry
nosym
$END

$XUANYUAN
$END

$SCF
rohf
spin
3
atomorb
$END

$localmo
flmo
pipek
Maxcycle
 1000
$end

%cp $BDF_WORKDIR/$BDFTASK.chkfil $BDF_WORKDIR/$BDFTASK.chkfil2

$expandmo
minao
$end

%cp $BDF_WORKDIR/$BDFTASK.exporb $BDF_WORKDIR/$BDFTASK.exporb.01
%cp $BDF_WORKDIR/$BDFTASK.exporb.molden $BDF_WORKDIR/$BDFTASK.exporb.01.molden

$expandmo
minao
minbas
6
1C|2P-1   
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
minpxyz
1 6
6
1C|2P-1 
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
setpxyz
y z x
incpxyz
2
$end

%cp $BDF_WORKDIR/$BDFTASK.exporb $BDF_WORKDIR/$BDFTASK.exporb.02
%cp $BDF_WORKDIR/$BDFTASK.exporb.molden $BDF_WORKDIR/$BDFTASK.exporb.02.molden

$expandmo
noao
$end

%cp $BDF_WORKDIR/$BDFTASK.exporb $BDF_WORKDIR/$BDFTASK.exporb.03
%cp $BDF_WORKDIR/$BDFTASK.exporb.molden $BDF_WORKDIR/$BDFTASK.exporb.03.molden

$expandmo
voao
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
$end

%cp $BDF_WORKDIR/$BDFTASK.exporb $BDF_WORKDIR/$BDFTASK.exporb.04
%cp $BDF_WORKDIR/$BDFTASK.exporb.molden $BDF_WORKDIR/$BDFTASK.exporb.04.molden

%cp $BDF_WORKDIR/$BDFTASK.scforb $BDF_WORKDIR/$BDFTASK.inporb

$expandmo
avas
minbas
6
1C|2P-1   
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
minpxyz
1 6
6
1C|2P-1 
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
setpxyz
y z x
incpxyz
2
socc
1.d-8
svir
1.d-8
$end

$expandmo
vcmo
nonocc
occao
4 2
minbas
6
1C|2P-1   
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
minpxyz
1 6
6
1C|2P-1 
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
setpxyz
y z x
incpxyz
2
socc
1.d-8
svir
1.d-8
$end

$expandmo
vcmo
occao
4 2
minbas
6
1C|2P-1   
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
minpxyz
1 6
6
1C|2P-1 
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
setpxyz
y z x
incpxyz
2
socc
1.d-8
svir
1.d-8
$end

$expandmo
avas
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
socc
1.d-8
svir
1.d-8
$end

$expandmo
vcmo
nonocc
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
socc
1.d-8
svir
1.d-8
$end

$expandmo
vlmo
nonlocal
MOM
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
nearocc
0.3
nearvir
0.3
$end

$expandmo
vcmo
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
socc
1.d-8
svir
1.d-8
enecut
2
1 6
$end

$expandmo
vcmo
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
socc
1.d-8
svir
1.d-8
cmosele
2 2  
1 2 
5 6
$end

$expandmo
vcmo
rohf
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
socc
0.3
svir
0.3
$end

$expandmo
vcmo
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
socc
1.d-8
svir
1.d-8
$end

%cp $BDF_WORKDIR/$BDFTASK.exporb $BDF_WORKDIR/$BDFTASK.exporb.1
%cp $BDF_WORKDIR/$BDFTASK.exporb.molden $BDF_WORKDIR/$BDFTASK.exporb.1.molden


%cp $BDF_WORKDIR/$BDFTASK.localorb $BDF_WORKDIR/$BDFTASK.inporb

$expandmo
vlmo
nonocc
occao
4 2
minbas
6
1C|2P-1   
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
minpxyz
1 6
6
1C|2P-1 
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
setpxyz
y z x
incpxyz
2
$end

$expandmo
vlmo
occao
4 2
minbas
6
1C|2P-1   
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
minpxyz
1 6
6
1C|2P-1 
2C|2P-1
3C|2P-1
4C|2P-1
6C|2P-1
8C|2P-1
setpxyz
y z x
incpxyz
2
$end

$expandmo
vlmo
nonocc
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
$end

$expandmo
vlmo
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
cmosele
2 2  
1 2 
5 6
$end

$expandmo
vlmo
bmat2
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
$end

$expandmo
vlmo
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
$end

$expandmo
vlmo
MOM
occao
4 2
vaobas
6
3 17 31 45 61 77
aopxyz
1 6
6
3 17 31 45 61 77
setpxyz
z x y
nearocc
0.3
nearvir
0.3
$end

%cp $BDF_WORKDIR/$BDFTASK.exporb $BDF_WORKDIR/$BDFTASK.exporb.2
%cp $BDF_WORKDIR/$BDFTASK.exporb.molden $BDF_WORKDIR/$BDFTASK.exporb.2.molden

%cp $BDF_WORKDIR/$BDFTASK.exporb.1 $BDF_WORKDIR/$BDFTASK.inporb

$MCSCF
close
 18 
active
 6
actele
 6
spin
 1
symmetry
 1
ROOTPRT
 1
prtcri
0.1
molden
guess
read
$END

%cp $BDF_WORKDIR/$BDFTASK.mcscf.molden $BDF_WORKDIR/$BDFTASK.mcscf.1.molden

%cp $BDF_WORKDIR/$BDFTASK.exporb.2 $BDF_WORKDIR/$BDFTASK.inporb

$MCSCF
close
 18 
active
 6
actele
 6
spin
 1
symmetry
 1
ROOTPRT
 1
prtcri
0.1
molden
guess
read
localmc
$END

%cp $BDF_WORKDIR/$BDFTASK.mcscf.molden $BDF_WORKDIR/$BDFTASK.mcscf.2.molden

}}}