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Han_ping

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注册: 2019-11-30
专业: 凝聚态物性 II ：电子结构

[求助] 用TDDFT如何进行激发态结构优化以及相关参数设置

大家好！我最近在尝试使用Turbomole优化结构的S1激发态，遇到优化失败的问题。我不确定是我control文件中没有设置$exopt 1（看manual说的是$soes 1的时候，无需设置$exopt 1）还是我的提交脚本设置错误？下面是我的control文件和提交脚本，希望各位大侠不吝赐教！以及我不知道如何设置参数$exopt
$title
$symmetry c1
$redundant file=coord
$user-defined bonds file=coord
$coord file=coord
$optimize
internal on
redundant  on
cartesian  off
global    off
basis    off
$atoms
cd 1-13                                                                      \
basis =cd def2-TZVP                                                       \
ecp =cd def2-ecp                                                       \
jbas  =cd def2-TZVP
se 14-23                                                                      \
basis =se def2-TZVP                                                       \
jbas  =se def2-TZVP
h  24-42                                                                      \
basis =h def2-TZVP                                                       \
jbas  =h def2-TZVP                                                       \
charge=  1.50000000
h  43-51                                                                      \
basis =h def2-TZVP                                                       \
jbas  =h def2-TZVP                                                       \
charge=  0.50000000
cl 52                                                                         \
basis =cl def2-TZVP                                                       \
jbas  =cl def2-TZVP
o  53-54                                                                      \
basis =o def2-TZVP                                                       \
jbas  =o def2-TZVP
c  55-57                                                                      \
basis =c def2-TZVP                                                       \
jbas  =c def2-TZVP
h  58-61
basis =h def2-TZVP                                                       \
jbas  =h def2-TZVP
$basis file=basis
$ecp file=basis
$scfmo file=mos
$scfiterlimit    500
$thize    0.10000000E-04
$thime       5
$scfdamp start=1.000  step=0.050  min=0.100
$scfdump
$scfintunit
unit=30    size=0       file=twoint
$scfdiis
$scforbitalshift  automatic=.1
$drvopt
cartesian  on
basis    off
global    off
hessian on
dipole    on
nuclear polarizability
$interconversion  off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate  on
statistics 5
$forceupdate
ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$dft
functional pbe
gridsize m4
$scfconv 7
$ricore    500
$rij
$jbas file=auxbasis
$marij
$rundimensions
natoms=61
nbf(CAO)=1562
nbf(AO)=1384
$denconv 1d-7
$last SCF energy change = 0.97039755E-02
$charge from ridft
      0.000 (not to be modified here)
$dipole from ridft
  x    2.16809595588296 y -1.19016599840967 z    2.20284027328950 a.u.
| dipole | = 8.4184416844  debye
$last excitation energy change= -.67274572E-02
$optinfo    file=optinfo
$hessapprox file=hessapprox
$subenergy  Etot       E1                Ej             Ex                Ec                En
-26949.73103244 -83619.59738273    35160.31172441 -1114.672858209 -30.95467005923    22655.18215414
$restart dscf
$closed shells
a    1-344                               ( 2 )
$scfinstab rpas
$soes
a          1
$rpacor    274 in_total
#$maxcor 500 MiB  per_core
$last step    define
$end
提交命令是：jobex -ex > job.out

wrong.png

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