算例说明
示例1：计算SCF能量梯度、结构优化
算例下载链接 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 #对应每个不可约表示分子轨道中双电子占据的轨道数分别为3、0、1、1
#注：如果只需要指定总电子数，而不关心每个不可约表示分别的占据数，则建议用
#Charge、SpinMulti而非Occupied来指定，见后续示例4等
$END
$GRAD #计算HF梯度。注意DFT梯度需要用$RESP而非$GRAD，具体见示例11
$END
$BDFOPT #结构优化。$BDFOPT模块既可以写在最后，也可以写在$COMPASS块和$XUANYUAN块之间
$END
示例2：自动识别对称性&指认对称性
算例下载链接 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
# 默认用最高点群计算，即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) #指定D6h点群
$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) #指定D3h点群
$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) #指定C6v点群
$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) #指定D3d点群
$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) #指定D2h点群
$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) #指定C2v点群
$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) #指定C1点群
$END
$xuanyuan
$end
$scf
RHF
$end
示例3：DFT计算
算例下载链接 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 #指定Range-Seperated泛函的系数
$END
$SCF
RKS #Restricted Kohn-Sham
Occupied
3 0 1 1 #对应每个不可约表示分子轨道中双电子占据的轨道数分别为3、0、1、1
DFT
CAM-B3lyp #指定DFT计算的交换相关泛函
$END
示例4：检验非阿贝尔群和骨架矩阵法
算例下载链接 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 #指定坐标长度单位
Group
D(2h) #指定D2h点群
$END
$xuanyuan
$end
$SCF
ROHF #Restricted Open-shell Hartree-Fock
charge #电荷数1
1
spinmulti #自旋多重度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
示例5：开壳层体系
算例下载链接 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 #自旋多重度3
Alpha
3 0 1 1 0 2 1 1 #指定alpha或beta轨道每种不可约表示占据轨道数目
Beta
3 0 0 1 0 2 1 0
$END
示例6：势能面扫描
算例下载链接 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
示例7：基于双电子积分Cholesky分解的SCF计算
算例下载链接 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 #指定坐标长度单位
Bohr
Group
C(1) #指定C1点群
$END
$XUANYUAN
$END
$SCF
RKS #Restricted Kohn-Sham
Dft functional
SVWN5
numinttype #数值积分
11
$END
$XUANYUAN
Cholesky
S-CD 1.d-4 #对双电子积分做Cholesky分解，设置方法和阈值
$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
示例8：基于RI-J的DFT计算
算例下载链接 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 #库伦拟合加速计算
DEF2-SV(P) #密度拟合基组
Group
C(2v) #指定C2v点群
$END
$XUANYUAN
$END
$SCF
RKS #Restricted Kohn-Sham
dft functional
B3lyp
gridtype #指定DFT计算径向与角向布点方法
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
示例9：计算电荷转移，库仑和交换积分
算例下载链接 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 #指定SCF收敛的能量和密度矩阵阈值
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 #计算2对轨道间的迁移积分
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 #指定Range-Seperated泛函
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
示例10：阿贝尔群对称结构的TD-DFT梯度计算
算例下载链接 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 #每一个不可约表示计算1个激发态
1
istore #指定将TDDFT计算结果存储在第1个TDDFT结果文件里，以备后续TDDFT梯度计算使用
1
crit_vec #指定TDDFT计算波函数收敛阈值
1.d-8
crit_e #指定TDDFT计算能量收敛阈值
1.d-14
$END
$resp
geom
method #指定TD-DFT激发态计算
2
iroot #指定计算$tddft模块计算的能量最低的态（即第1个态）的梯度（在本算例里为1B2态）
1
nfiles #此处的值（1）需要和以上$TDDFT模块设置的istore值一致
1
$end
示例11：DFT基态梯度计算
算例下载链接 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 #指定分子的对称点群
c(2v)
$END
$XUANYUAN
$END
$SCF
UKS #Unrestricted Kohn-Sham
dft # DFT exchange-correlation functional B3LYP
B3LYP
charge
1
spinmulti #指定计算电子态的自旋多重度，值为2S+1=2
2
$END
$resp
geom
$end
示例12：非阿贝尔群对称性下进行TD-DFT梯度的计算
算例下载链接 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 #判断分子对称性的阈值
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 #每一个不可约表示计算1个激发态
1
istore # save TDDFT wave function in 1st scratch file
1
ialda
4 # collinear kernel
crit_vec #指定TDDFT计算波函数收敛阈值
1.d-6
crit_e #指定TDDFT计算能量收敛阈值
1.d-8
$END
$resp
geom
method #指定TD-DFT激发态计算
2
iroot
1 2 # the first and the second lowest roots
nfiles
1
jahnteller
1 # follow irrep component 1
$end
示例13：基于TDDFT的非绝热耦合计算
算例下载链接 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 #每一个不可约表示计算2个激发态
2
crit_vec #指定TDDFT计算波函数收敛阈值
1.d-6
crit_e #指定TDDFT计算能量收敛阈值
1.d-8
istore # 指定波函数存储，save TDDFT wave function in 1st scratch file
1
iprt #指定输出信息的详略程度
2
$end
# EX-EX NAC
$resp
iprt
1
QUAD #指定resp进行二阶响应计算
FNAC #指定resp计算一阶非绝热耦合向量
double #double为激发态-激发态非绝热耦合向量
method #指定TD-DFT激发态计算
2
nfiles
1
pairs #指定计算哪两组激发态之间的非绝热耦合向量
1
1 1 1 1 1 2
noresp #指定在Double和FNAC计算中忽略跃迁密度矩阵的响应项
$end
示例14：限制性结构优化以及开壳层体系的SA-TDDFT计算
算例下载链接 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为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 #指定TDDFT计算波函数收敛阈值
1.d-6
crit_e #指定TDDFT计算能量收敛阈值
1.d-8
gridtol #产生自适应格点的阈值
1.d-7
$END
$resp
geom
method #指定TD-DFT激发态计算
2
nfiles
1
iroot #指定计算tddft模块计算的第一个态的梯度
1
$end
示例15：计算自旋翻转(spin-flip)的TDA
算例下载链接 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
示例16：iOI计算（基于分片方法的大体系SCF计算）
算例下载链接 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
示例17：双杂化泛函基态单点能计算
算例下载链接 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