Description of the study

Example 1: Calculation of SCF energy gradient and structural optimization

Link to download the study test003.zip

$COMPASS
Title
 H2O Molecule test run, cc-pvdz
Basis
cc-pvdz
Geometry
O  0.000000000   0.000000000    0.369372944
H  0.000000000  -0.783975899   -0.184686472
H  0.000000000   0.783975899   -0.184686472
End geometry
$END

$XUANYUAN
$END

$SCF
RHF              #Restricted Hartree-Fock
Occupied
3 0 1 1          #The number of orbitals occupied by the double electrons in each irreducible molecular orbital is 3, 0, 1, 1, respectively
                 #Note: It is recommended if you only need to specify the total number of electrons and do not care about the respective number of occupants for each irreducible representation
                 #Charge, SpinMulti instead of Occupied, see Example 4 and so on
$END

$GRAD            #Calculate the HF gradient. Note that the DFT gradient needs to use $RESP instead of $GRAD, as shown in Example 11
$END

$BDFOPT          #Structural optimization. $BDFOPT module can be written either at the end or between the $COMPASS block and the $XUANYUAN block
$END

Example 2: Automatic symmetry recognition & identification of symmetry

Link to download the study test006.zip

$COMPASS
Title
  C6H6 Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
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
# By default, the highest point group is used, i.e. D(6h)
$END

$xuanyuan
$end

$scf
RHF              #Restricted Hartree-Fock
$end

$COMPASS
Title
  C6H6 Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
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
Group
  D(6h)           #Specify the D6h point group
$END

$xuanyuan
$end

$scf
RHF               #Restricted Hartree-Fock
$end

$COMPASS
Title
  C6H6 Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
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
Group
  D(3h)          #Specify the D3h point group
$END

$xuanyuan
$end

$scf
RHF
$end

$COMPASS
Title
  C6H6 Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
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
Group
  C(6v)          #Specify the C6v point group
$END

$xuanyuan
$end

$scf
RHF
$end

$COMPASS
Title
  C6H6 Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
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
Group
  D(3d)          #Specify the D3d point group
$END

$xuanyuan
$end

$scf
RHF
$end

$COMPASS
Title
  C6H6 Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
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
Group
  D(2h)          #Specify the D2h point group
$END

$xuanyuan
$end

$scf
RHF
$end

$COMPASS
Title
  C6H6 Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
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
Group
  C(2v)          #Specify the C2v point group
$END

$xuanyuan
$end

$scf
RHF
$end

$COMPASS
Title
  C6H6 Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
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
Group
  C(1)          #Specify the C1 point group
$END

$xuanyuan
$end

$scf
RHF
$end

Example 3: DFT calculation

Link to download the study test012.zip

$COMPASS
Title
  H2O Molecule test run, cc-pvdz
Basis
  cc-pvdz
Geometry
O  0.000000000   0.000000000    0.369372944
H  0.000000000  -0.783975899   -0.184686472
H  0.000000000   0.783975899   -0.184686472
End geometry
$END

$XUANYUAN
RS
0.33d0          #Specifies the coefficient of the Range-Seperated functional
$END

$SCF
RKS             #Restricted Kohn-Sham
Occupied
3 0 1 1         #The number of orbitals occupied by the double electrons in each irreducible molecular orbital is 3, 0, 1, 1, respectively
DFT
  CAM-B3lyp     #Specifies the exchange-related functional for DFT calculations
$END

Example 4: Examining non-abelian groups and skeletal matrix methods

Link to download the study test029.zip

# 1st task
$COMPASS
Title
  N2 Molecule test run, CC-PVTZ
Basis
  CC-PVTZ
Geometry
N   0.0000    0.000000    1.05445
N   0.0000    0.000000   -1.05445
End geometry
Unit
  Bohr          #Specify the coordinate length unit
Group
  D(2h)         #Specify the D2h point group
$END

$xuanyuan
$end

$SCF
ROHF            #Restricted Open-shell Hartree-Fock
charge          #Charge number 1
 1
spinmulti       #Spin multiplicity 2
 2
$END


# 2nd task
$COMPASS
Title
  N2 Molecule test run, CC-PVTZ
Basis
  CC-PVTZ
# 3-21G
Geometry
N   0.0000    0.000000    1.05445
N   0.0000    0.000000   -1.05445
End geometry
Unit
  Bohr
$END

$xuanyuan
$end

$SCF
ROHF
charge
  1
spinmulti
  2
$END

Example 5: Open shell system

Link to download the study test031.zip

$COMPASS
Title
  C2H4 Molecule test run, aug-cc-pvdz
Basis
  aug-cc-pvdz
Geometry
C                 -0.66500000    0.00000000    0.00000000
C                  0.66500000    0.00000000    0.00000000
H                 -1.14678878    0.96210996    0.00000000
H                 -1.14678878   -0.96210996    0.00000000
H                  1.14678878   -0.96210996    0.00000000
H                  1.14678878    0.96210996   -0.00000000
End geometry
$END

$XUANYUAN
$END

$SCF
UHF                #Unrestricted Hartree-Fock
spinmulti
3                  #Spin multiplicity 3
Alpha
3 0 1 1 0 2 1 1    #Specify the number of alpha or beta tracks for each irreducible representation of the number of orbits occupied
Beta
3 0 0 1 0 2 1 0
$END

Example 6: Potential energy surface scanning

Link to download the study test032.zip

#!test032.bdf
HF/cc-pvdz scan

geometry
O
H 1 R1
H 1 R1 2 109.3

R1 0.8 0.05 4
end geometry

Example 7: SCF calculation based on two-electron integral Cholesky decomposition

Link to download the study test033.zip

$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                #Specify the coordinate length unit
  Bohr
Group
  C(1)              #Specify the C1 point group
$END

$XUANYUAN
$END

$SCF
RKS                 #Restricted Kohn-Sham
Dft functional
SVWN5
numinttype          #Numerical integration
11
$END

$XUANYUAN
Cholesky
S-CD 1.d-4             #Cholesky decomposition is done for the double electron integral, and the method and threshold are set
$END

$scf
RKS
Dft functional
 SVWN5
numinttype
 11
$end

$XUANYUAN
Cholesky
S-CD 1.d-5
$END

$scf
RKS
Dft functional
SVWN5
numinttype
11
$end

$XUANYUAN
Cholesky
S-CD 1.d-6
$END

$scf
RKS
Dft functional
SVWN5
numinttype
11
$end

$XUANYUAN
Cholesky
1C-CD  1.d-4
$END

$scf
RKS
Dft functional
SVWN5
numinttype
11
$end

$XUANYUAN
Cholesky
1C-CD 1.d-6
$END

$scf
RKS
Dft functional
SVWN5
numinttype
11
$end

Example 8: DFT calculation based on RI-J

Link to download the study test041.zip

######### C(2v) group is used
$COMPASS
Title
 H2O Molecule test run, DEF2-SV(P)
Basis
DEF2-SV(P)
Geometry
O  0.000000000   0.000000000    0.369372944
H  0.000000000  -0.783975899   -0.184686472
H  0.000000000   0.783975899   -0.184686472
End geometry
RI-J                 #Coulomb fitting accelerated computing
 DEF2-SV(P)          #Density fitting base group
Group
 C(2v)               #Specify the C2v point group
$END

$XUANYUAN
$END

$SCF
RKS                  #Restricted Kohn-Sham
dft functional
B3lyp
gridtype             #Specifies the DFT calculation method for radial and angular distribution
100
$END

$SCF
RKS
dft functional
svwn5
gridtype
100
$END

$SCF
UKS                  #Unrestricted Kohn-Sham
dft functional
B3lyp
gridtype
100
$END

$SCF
UKS
dft functional
svwn5
gridtype
100
$END

############## C(1) group is used
$COMPASS
Title
 H2O Molecule test run, DEF2-SV(P)
Basis
DEF2-SV(P)
Geometry
O  0.000000000   0.000000000    0.369372944
H  0.000000000  -0.783975899   -0.184686472
H  0.000000000   0.783975899   -0.184686472
End geometry
Check
RI-J
 DEF2-SV(P)
Group
 C(1)
$END

$XUANYUAN
$END

$SCF
RKS
dft functional
B3lyp
gridtype
100
$END

$SCF
RKS
dft functional
svwn5
gridtype
100
$END

$SCF
UKS
dft functional
B3lyp
gridtype
100
$END

$SCF
UKS
dft functional
svwn5
gridtype
100
$END

Example 9: Calculating Charge Transfer, Coulombs and Exchange Integrals

Link to download the study test062.zip

$COMPASS
Title
  Elecoup test run
Basis
cc-pvdz
Geometry
C      0.000000    0.000000  0.000000
C      1.332000    0.000000  0.000000
H     -0.574301   -0.928785  0.000000
H     -0.574301    0.928785  0.000000
H      1.906301    0.928785  0.000000
H      1.906301   -0.928785  0.000000
End geometry
Group
  C(1)
$END

$xuanyuan
$end

$scf
RKS                           #Restricted Kohn-Sham
dft functional
  PBE0
threshconv                    #Specifies the energy and density matrix thresholds for the SCF convergence
  1.d-10 1.d-8
$end

%cp $BDFTASK.scforb $BDF_WORKDIR/$BDFTASK.scforb1
%cp $BDFTASK.scforb $BDF_WORKDIR/$BDFTASK.scforb2

$COMPASS
Title
  Elecoup test run
Basis
  cc-pvdz
Geometry
C      0.000000    0.000000  0.000000
C      1.332000    0.000000  0.000000
H     -0.574301   -0.928785  0.000000
H     -0.574301    0.928785  0.000000
H      1.906301    0.928785  0.000000
H      1.906301   -0.928785  0.000000
C     -0.000000    0.000000  3.500000
C      1.332000   -0.000000  3.500000
H     -0.574301    0.928785  3.500000
H     -0.574301   -0.928785  3.500000
H      1.906301   -0.928785  3.500000
H      1.906301    0.928785  3.500000
End geometry
Group
 C(1)
Nfragment
 2
$END

$xuanyuan
$end

# calculate Electron and hole transfer integrals
# Hole transfer: Donor HOMO to Acceptor HOMO
# Electron transfer: Donor LUMO to Acceptor LUMO
$elecoup
electrans
 2                          #Calculate the migration integral between the two pairs of orbits
 8 8 1
 9 9 1
dft
 pbe0
$END

# calculate excitation energy transfer integrals
# S-S and T-T coupling: Donor HOMO->LUMO Excitation to Acceptor HOMO->LUMO excitation
$elecoup
enertrans
 2
 8  9 8  9 1
 8 10 8 10 1
dft
 pbe0
iprint
 1
$END

$elecoup
enertrans
 2
 8  9 8  9 1
 8 10 8 10 1
dft
 pbe0
orthmo
iprint
 1
$END

$xuanyuan
rs                             #Specify the Range-Seperated functional
0.33
$end

$elecoup
electrans
 2
 8 8 1
 9 9 1
dft # note: this calculates CAM-B3LYP coupling matrix elements upon PBE0 orbitals
 cam-b3lyp
$END

$elecoup
enertrans
 2
 8  9 8  9 1
 8 10 8 10 1
dft
 cam-b3lyp
iprint
 1
$END

$elecoup
enertrans
 2
 8  9 8  9 1
 8 10 8 10 1
dft
 cam-b3lyp
orthmo
iprint
 1
$END

&database
fragment 1  6
 1 2 3 4 5 6
fragment 2 6
 7 8 9 10 11 12
&end

Example 10: TD-DFT gradient calculation for an abelian group symmetric structure

Link to download the study test063.zip

$COMPASS
Title
 H2O Molecule test run, cc-pvdz
Basis
 cc-pvdz
Geometry
 O  0.000000000   0.000000000    0.369372944
 H  0.000000000  -0.783975899   -0.184686472
 H  0.000000000   0.783975899   -0.184686472
End geometry
$END

$XUANYUAN
$END

$SCF
RKS            #Restricted Kohn-Sham
dft functional
 B3lyp
$END

#Full TDDFT
$TDDFT
iprint
 3
iroot          #Each irreducible representation calculates 1 excited state
 1
istore         #Specify that the TDDFT calculation results are stored in the first TDDFT result file for subsequent TDDFT gradient calculations
 1
crit_vec       #Specify the convergence threshold for calculating the wave function in TDDFT
 1.d-8
crit_e         #Specify the TDDFT to calculate the energy convergence threshold
 1.d-14
$END

$resp
geom
method         #Specify the TD-DFT excited state calculation
 2
iroot          #Specifies the gradient of the lowest energy state (i.e., the 1st state) computed by the $tddft module (in this case, the 1B2 state)
 1
nfiles         #The value (1) here must be the same as the istore value set in the $TDDFT module above
 1
$end

Example 11: DFT ground state gradient calculation

Link to download the study test065.zip

$COMPASS
Title
 H2O+ grad
Basis
 cc-pvdz
Geometry
 O  0.000000000   0.000000000    0.369372944
 H  0.000000000  -0.783975899   -0.184686472
 H  0.000000000   0.783975899   -0.184686472
End geometry
group          #Specifies the symmetrical point group of the molecule
 c(2v)
$END

$XUANYUAN
$END

$SCF
UKS            #Unrestricted Kohn-Sham
dft            # DFT exchange-correlation functional B3LYP
B3LYP
charge
1
spinmulti          #Specifies the spin multiplicity of the calculated electronic state with a value of 2S+1=2
2
$END

$resp
geom
$end

Example 12: Calculation of TD-DFT gradient under non-abelian group symmetry

Link to download the study test068.zip

$COMPASS
Title
 C6H6 SF-TD-DFT gradient, lowest & second lowest triplet state
Basis
 cc-pvdz
Geometry
 C                  1.20809735    0.69749533   -0.00000000
 C                  0.00000000    1.39499067   -0.00000000
 C                 -1.20809735    0.69749533   -0.00000000
 C                 -1.20809735   -0.69749533   -0.00000000
 C                  0.00000000   -1.39499067   -0.00000000
 C                  1.20809735   -0.69749533   -0.00000000
 H                  2.16038781    1.24730049   -0.00000000
 H                  0.00000000    2.49460097   -0.00000000
 H                 -2.16038781    1.24730049   -0.00000000
 H                 -2.16038781   -1.24730049   -0.00000000
 H                  0.00000000   -2.49460097   -0.00000000
 H                  2.16038781   -1.24730049   -0.00000000
End geometry
thresh        #Thresholds for judging the symmetry of molecules
 medium
$END

$XUANYUAN
$END

$SCF
RKS
dft functional
 # for SF-TD-DFT, a larger amount of HF exchange is required than
 # for spin-conserving TD-DFT. Thus, for most organic molecules,
 # BHHLYP (cx=50%) is recommended over B3LYP (cx=20%).
 BHHLYP
$END

$TDDFT
isf          # isf=1, spin flip up
 1
iprint
 3
iroot        #Each irreducible representation calculates 1 excited state
 1
istore       # save TDDFT wave function in 1st scratch file
 1
ialda
 4          # collinear kernel
crit_vec    #Specify the convergence threshold for calculating the wave function in TDDFT
 1.d-6
crit_e      #Specify the TDDFT to calculate the energy convergence threshold
 1.d-8
$END

$resp
geom
method      #Specify the TD-DFT excited state calculation
 2
iroot
 1 2        # the first and the second lowest roots
nfiles
 1
jahnteller
 1          # follow irrep component 1
$end

Example 13: Non-adiabatic coupling calculation based on TDDFT

Link to download the study test081.zip

$compass
title
 PhCOMe
basis
 def2-SVP
geometry
C             -0.3657620861         4.8928163606         0.0000770328
C             -2.4915224786         3.3493223987        -0.0001063823
C             -2.2618953860         0.7463412225        -0.0001958732
C              0.1436118499        -0.3999193588        -0.0000964543
C              2.2879147462         1.1871091769         0.0000824391
C              2.0183382809         3.7824607425         0.0001740921
H             -0.5627800515         6.9313968857         0.0001389666
H             -4.3630645857         4.1868310874        -0.0002094148
H             -3.9523568496        -0.4075513123        -0.0003833263
H              4.1604797959         0.3598389310         0.0001836001
H              3.6948496439         4.9629708946         0.0003304312
C              0.3897478526        -3.0915327760        -0.0002927344
O              2.5733215239        -4.1533492423        -0.0002053903
C             -1.8017552120        -4.9131221777         0.0003595831
H             -2.9771560760        -4.6352720097         1.6803279168
H             -2.9780678476        -4.6353463569        -1.6789597597
H             -1.1205416224        -6.8569277129         0.0002044899
end geometry
unit        # Set unit of length as Bohr
 bohr
nosymm
$end

$XUANYUAN
$END

$SCF
rks         # Restricted Kohn-Sham calculation
dft         # ask for bhhlyp functional
 bhhlyp
$END

$tddft
isf         # request for triplets (spin flip up)
 1
ialda       # use collinear kernel (NAC only supports collinear kernel)
 4
iroot       #Each irreducible representation calculates 2 excited states
 2
crit_vec    #Specify the convergence threshold for calculating the wave function in TDDFT
 1.d-6
crit_e      #Specify the TDDFT to calculate the energy convergence threshold
 1.d-8
istore      # specifying the wave function storage, save TDDFT wave function in 1st scratch file
 1
iprt        #Specifies the level of detail of the output information
 2
$end

# EX-EX NAC
$resp
iprt
 1
QUAD        #Specify the RESP for second-order response calculation
FNAC        #Specifies the RESP to compute the first-order non-adiabatic coupling vector
double      #double is the excited state-excited state non-adiabatic coupling vector
method      #Specify the TD-DFT excited state calculation
 2
nfiles
 1
pairs       #Specifies which set of adiabatic coupling vectors between two sets of excited states are calculated
 1
 1 1 1 1 1 2
noresp      #Specifies that the response term for the transition density matrix is ignored in the Double and FNAC calculations
$end

Example 14: Restriction structure optimization and SA-TDDFT calculation for shell systems

Link to download the study test085.zip

$compass
title
 NO2 constrainted geomopt
basis
 6-31GP
geometry
 N                 -1.94323539    0.95929024    0.00000000
 O                 -2.69323539    2.25832835    0.00000000
 O                 -0.44323539    0.95929024    0.00000000
end geometry
thresh
 medium
$end

$bdfopt
solver
 1
constraint
 1           # Number of constraints
 1 2         # Fix the bond length between atom 1 and atom 2
# If more constraints are included at the same time, simply add more lines
# If angles are to be fixed, use 3 atom numbers
# If dihedrals are to be fixed, use 4 atom numbers
$end

$xuanyuan
$end

$scf
roks         #Restricted Open-shell Kohn-Sham
dft
 b3lyp
spinmulti
 2
$end

$TDDFT
imethod      #2 for U-TDDFT

becomes:

imethod #2 for U-TDDFT

2

itest # must specified in SA-TDDFT

1

icorrect # spin-adapted correction to U-TDDFT, must be specified in SA-TDDFT

1

iprt

3

itda

1

iroot

2

istore # save TDDFT wave function in 1st scratch file, must be specified

1

crit_vec #Specify the convergence threshold for calculating the wave function in TDDFT

1.d-6

crit_e #Specify the TDDFT to calculate the energy convergence threshold

1.d-8

gridtol #The threshold at which adaptive lattices are generated

1.d-7

$END

$resp geom method #Specify the TD-DFT excited state calculation

2

nfiles

1

iroot #Specifies the gradient for the first state computed by the TDDFT module

1

$end

Example 15: Calculating the TDA for spin-flip

Link to download the study test098.zip

$COMPASS
Title
 N2+
Basis
 aug-cc-pvtz
Geometry
 N     0.00000        0.00000       0.5582
 N     0.00000        0.00000      -0.5582
End geometry
group
 d(2h)
$END

$XUANYUAN
$END

% echo "SVWN SCF "
$SCF
ROKS           #Restricted Open-shell Kohn-Sham
DFT
svwn5
charge
 1
spinmulti
 2
$END

% echo "SVWN spin-flip TDA "
$TDDFT
IMETHOD    #ask for U-TDDFT
 2
ISF               # ask for spin-flip up TDDFT calculation
 1
ITDA            #ask for TDA
 1
ialda
 2
iroot
 20
MemJKOP
 2048
$END

% echo "BLYP SCF "
$SCF
ROKS
DFT
blyp
charge
 1
spinmulti
 2
$END

% echo "BLYP spin-flip TDA "
$TDDFT
IMETHOD     # ask for U-TDDFT
 2
ISF         # ask for spin-flip up TDDFT calculation
 1
ITDA          #TDA
 1
ialda
 2
iroot
 20
MemJKOP
 2048
$END

% echo "B3LYP SCF "
$SCF
ROKS
DFT
b3lyp
charge
 1
spinmulti
 2
$END

% echo "B3LYP spin-flip TDA "
$TDDFT
IMETHOD
 2
ISF
 1
ITDA
 1
ialda
 2
iroot
 20
MemJKOP
 2048
$END

$XUANYUAN
rs
 0.33
$END

% echo "cam-B3LYP SCF "
$SCF
ROKS
DFT
cam-b3lyp
charge
 1
spinmulti
 2
$END

% echo "cam-B3LYP spin-flip TDA "
$TDDFT
IMETHOD
 2
ISF
 1
ITDA
 1
IDIAG
 1
ialda
 2
iroot
 20
MemJKOP
 2048
$END

Example 16: iOI Calculation (Large System SCF Calculation Based on Sharding Method)

Link to download the study test106.zip

# autofrag: a Python-based automatic fragmentation driver. Automatically
# fragments an arbitrary molecule, and prepares the BDF input files of the
# fragments (xxx.fragmentyyy.inp) and the global system (xxx.global.inp).
$autofrag
method
 ioi # To request a conventional FLMO calculation, change ioi to flmo
nprocs
 2 # Use at most 2 parallel processes in calculating the subsystems
$end

$compass
Title
 hydroxychloroquine (diprotonated)
Basis
 6-31G(d)
Geometry # snapshot of GFN2-xTB molecular dynamics at 298 K
C    -4.2028   -1.1506    2.9497
C    -4.1974   -0.4473    4.1642
C    -3.7828    0.9065    4.1812
C    -3.4934    1.5454    2.9369
C    -3.4838    0.8240    1.7363
C    -3.7584   -0.5191    1.7505
H    -4.6123   -0.8793    5.0715
C    -3.3035    3.0061    2.9269
H    -3.1684    1.2214    0.8030
H    -3.7159   -1.1988    0.9297
C    -3.1506    3.6292    4.2183
C    -3.3495    2.9087    5.3473
H    -2.8779    4.6687    4.2878
H    -3.2554    3.3937    6.3124
N    -3.5923    1.5989    5.4076
Cl   -4.6402   -2.7763    3.0362
H    -3.8651    1.0100    6.1859
N    -3.3636    3.6632    1.7847
H    -3.4286    2.9775    1.0366
C    -3.5305    5.2960   -0.0482
H    -2.4848    5.4392   -0.0261
H    -3.5772    4.3876   -0.6303
C    -4.1485    6.5393   -0.7839
H    -3.8803    6.3760   -1.8559
H    -5.2124    6.5750   -0.7031
C    -3.4606    7.7754   -0.2653
H    -2.3720    7.6699   -0.3034
H    -3.7308    7.9469    0.7870
N    -3.8415    8.9938   -1.0424
H    -3.8246    8.8244   -2.0837
C    -2.7415    9.9365   -0.7484
H    -1.7736    9.4887   -0.8943
H    -2.8723   10.2143    0.3196
C    -2.7911   11.2324   -1.6563
H    -1.7773   11.3908   -2.1393
H    -3.5107   10.9108   -2.4646
H    -3.0564   12.0823   -1.1142
C    -5.1510    9.6033   -0.7836
H    -5.5290    9.1358    0.1412
H    -5.0054   10.6820   -0.6847
C    -6.2224    9.3823   -1.8639
H    -6.9636   10.1502   -1.7739
H    -5.8611    9.4210   -2.8855
O    -6.7773    8.0861   -1.6209
H    -7.5145    7.9086   -2.2227
C    -4.0308    4.9184    1.3736
H    -3.7858    5.6522    2.1906
C    -5.5414    4.6280    1.3533
H    -5.8612    3.8081    0.7198
H    -5.9086    4.3451    2.3469
H    -6.1262    5.5024    1.0605
End geometry
MPEC+cosx
$end

$xuanyuan
rs # the range separation parameter omega (a.k.a. mu) of wB97X
 0.3
$end

$scf
rks
dft
 wB97X
iprt
 2
charge
 2
$end

$localmo
FLMO
$end

Example 17: Single-point energy calculation of the ground state of a double hybrid functional

Link to download the study test116.zip

$compass
title
 NH3...H2O B2PLYP-D3/def2-TZVP
basis
 def2-TZVP
RI-C
 def2-TZVP # RI-MP2 auxiliary basis = def2-TZVP/C
geometry
        N             -0.6347196970        -2.4888833088        -0.0001987285
        H             -2.5637570606        -2.5802060356        -0.0187542806
        H             -0.0589873685        -3.4710591095         1.5591466837
        H             -0.0283791648        -3.4872452297        -1.5375008955
        O              0.5661204194         2.8752419284         0.0000247838
        H              0.1735090569         1.0640211402        -0.0014981011
        H              2.3916890605         2.8947369696        -0.0002005778
end geometry
unit
 bohr
MPEC+cosx
$end

$xuanyuan
$end

$scf
rks
dft
 B2PLYP
D3
$end

$mp2
$end