expandmo

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
$end

$expandmo
vcmo
alpha
4
beta
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

%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
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
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

$localmo
flmo
cdloc
Maxcycle
 1000
$end

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

$expandmo
vlmo
cdloc
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.3
%cp $BDF_WORKDIR/$BDFTASK.exporb.molden $BDF_WORKDIR/$BDFTASK.exporb.3.molden


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

$MCSCF
close
 18 
active
 6
actele
 6
spin
 3
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
 3
symmetry
 1
ROOTPRT
 1
prtcri
0.1
molden
guess
read
localmc
$END

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

%cp $BDF_WORKDIR/$BDFTASK.exporb.3 $BDF_WORKDIR/$BDFTASK.inporb

$MCSCF
close
 18 
active
 6
actele
 6
spin
 3
symmetry
 1
ROOTPRT
 1
prtcri
0.1
molden
guess
read
localmc
$END

%cp $BDF_WORKDIR/$BDFTASK.mcscf.molden $BDF_WORKDIR/$BDFTASK.mcscf.3.molden

Example3

Here we use small basis 3-21G as VAOs to calculate RHF/6-31G(d) and then automate selection of CAS(6,6) by VCMO and perform CASSCF(6,6)/6-31G(d).

Notice : the small basis set scf has only one SCF iteration because only atmorb is generated for the following expandmo.

$COMPASS 
Title
 C6H6 Molecule test run, CC-PVDZ
Basis
3-21G
Geometry
 C    0.00000000000000   1.39499100000000   0.00000000000000
 C   -1.20809764405066   0.69749550000000   0.00000000000000
 C    0.00000000000000  -1.39499100000000   0.00000000000000
 C   -1.20809764405066  -0.69749550000000   0.00000000000000
 C    1.20809764405066  -0.69749550000000   0.00000000000000
 C    1.20809764405066   0.69749550000000   0.00000000000000
 H    0.00000000000000   2.49460100000000   0.00000000000000
 H   -2.16038783830606   1.24730050000000   0.00000000000000
 H    0.00000000000000  -2.49460100000000   0.00000000000000
 H   -2.16038783830607  -1.24730050000000   0.00000000000000
 H    2.16038783830607  -1.24730050000000   0.00000000000000
 H    2.16038783830606   1.24730050000000   0.00000000000000
End geometry
Check
norotate
Group
  D(2h)
saorb
$END

$xuanyuan
$end

$scf
RHF
molden
iprtmo
2
spin
1
$end

%cp $BDF_WORKDIR/$BDFTASK.chkfil $BDF_WORKDIR/$BDFTASK.chkfil1
%cp $BDF_WORKDIR/$BDFTASK.atmorb $BDF_WORKDIR/$BDFTASK.atmorb1

$COMPASS 
Title
 C6H6 Molecule test run, CC-PVDZ
Basis
6-31GP
Geometry
 C    0.00000000000000   1.39499100000000   0.00000000000000
 C   -1.20809764405066   0.69749550000000   0.00000000000000
 C    0.00000000000000  -1.39499100000000   0.00000000000000
 C   -1.20809764405066  -0.69749550000000   0.00000000000000
 C    1.20809764405066  -0.69749550000000   0.00000000000000
 C    1.20809764405066   0.69749550000000   0.00000000000000
 H    0.00000000000000   2.49460100000000   0.00000000000000
 H   -2.16038783830606   1.24730050000000   0.00000000000000
 H    0.00000000000000  -2.49460100000000   0.00000000000000
 H   -2.16038783830607  -1.24730050000000   0.00000000000000
 H    2.16038783830607  -1.24730050000000   0.00000000000000
 H    2.16038783830606   1.24730050000000   0.00000000000000
End geometry
Check
norotate
Group
  D(2h)
saorb
$END

$xuanyuan
$end

$scf
RHF
molden
iprtmo
2
spin
1
maxiter
1
$end

%cp $BDF_WORKDIR/$BDFTASK.chkfil $BDF_WORKDIR/$BDFTASK.chkfil2
%cp $BDF_WORKDIR/$BDFTASK.atmorb $BDF_WORKDIR/$BDFTASK.atmorb2

%cp $BDF_WORKDIR/$BDFTASK.atmorb1 $BDF_WORKDIR/$BDFTASK.atmorb
%cp $BDF_WORKDIR/$BDFTASK.scforb $BDF_WORKDIR/$BDFTASK.inporb

$expandmo
setvao
vcmo
minbas
6
1C|2P0 
2C|2P0   
3C|2P0   
4C|2P0   
5C|2P0   
6C|2P0   
phosp
6
2 1 2 6 7 0
2 2 1 4 8 0
2 3 4 5 9 0
2 4 2 3 10 0
2 5 3 6 11 0
2 6 1 5 12 0 
$end

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

$MCSCF
close
6    3    0    0    0    0    4    5
active
0    0    2    1    1    2    0    0
actele
 6
spin
 1
symmetry
 1
ROOTPRT
 1
prtcri
0.1
molden
guess
read
icas
$END

Examples

Example1

Example2

Example3