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location: Excitation analyze based on molecular fragments

Excitation analyze based on molecular fragments in TDDFT

有时,我们希望将某个TDDFT激发态到底由分子片内或分子片段之间的激发所贡献,因此,可以利用通过定义分子片段,将分子轨道(CMO,LMO或FLMO)指定到分子片段,再分析TDDFT的激发态。需要注意的是,CMO通常比较弥散,所以分子片段激发分析是近似的。

BDF的输入域&DATABASE中可以定义分子片段, 例如下面的例子,对于分子C8H10我们定义了四个分子片段,分子片段可以重叠,也可以不重叠,这里我们使用的有重叠的分子片段。我们希望使用CMO做分子片段激发分析

$COMPASS 
Title
 CH2 Molecule test run, cc-pvqz 
Basis
 6-31G
Geometry
  c   0.5833330000  0.0   0.0000000000
  c   1.9203330000  0.0   0.0000000000
  h   0.0250410000  0.0  -0.9477920000
  h   0.0250620000  0.0   0.9477570000
  h   2.4703130000  0.0  -0.9525920000
  c   2.6718330000  0.0   1.3016360000
  c   4.0088330000  0.0   1.3016360000
  h   2.1218540000  0.0   2.2542280000
  h   4.5588130000  0.0   0.3490440000
  c   4.7603330000  0.0   2.6032720000
  c   6.0973330000  0.0   2.6032720000
  h   4.2103540000  0.0   3.5558650000
  h   6.6473130000  0.0   1.6506800000
  c   6.8488330000  0.0   3.9049090000
  c   8.1858330000  0.0   3.9049090000
  h   6.2988540000  0.0   4.8575010000
  h   8.7441260000  0.0   4.8527010000
  h   8.7441050000  0.0   2.9571520000
End geometry
Check
Skeleton
Group
 C(1)
$END

$XUANYUAN
Direct
Schwarz
$END

$SCF
RHF
iprtmo
 2
threshconverg
 1.d-8 1.d-6
$END

# 如果需要利用LMO做分子片段激发分析,打开这下面两个注释行。
#$localmo  
#$end


$TDDFT
imethod
1
isf
0
itda
1
idiag
1
nexi
10
AOKXC
crit_e
 1.d-5
fraganalyze
$END

&DATABASE
nfragment 4
fragment 1  9
 1 2 3 4 5 6 7 8 9
fragment 2 12
 1 2 4 5 6 7 8 9 10 11 12 13
fragment 3 12
 6 7 8 9 10 11 12 13 14 15 16 18 
fragment 4 9
 10 11 12 13 14 15 16 17 18 
&END

输出结果如下

 No.     1    w=      5.5290 eV     -308.3680814226 a.u.  f= 2.2716   D<Pab>= 0.0000   Ova= 0.8714
      CV(0):    A(  28 )->   A(  31 )  c_i:  0.2111  Per:  4.5%  Fragment (   3) to Fragment (   3)  Oai: 0.9039
      CV(0):    A(  29 )->   A(  30 )  c_i: -0.9577  Per: 91.7%  Fragment (   2) to Fragment (   2)  Oai: 0.8783

 No.     2    w=      7.5222 eV     -308.2948336397 a.u.  f= 0.0000   D<Pab>= 0.0000   Ova= 0.7865
      CV(0):    A(  27 )->   A(  31 )  c_i: -0.1334  Per:  1.8%  Fragment (   3) to Fragment (   3)  Oai: 0.8432
      CV(0):    A(  28 )->   A(  30 )  c_i: -0.7328  Per: 53.7%  Fragment (   3) to Fragment (   2)  Oai: 0.8135
      CV(0):    A(  29 )->   A(  31 )  c_i:  0.6100  Per: 37.2%  Fragment (   2) to Fragment (   3)  Oai: 0.7726