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标题: 关于turbomole软件翻电子态的问题求助 [打印本页]

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Author: 朱佳慧 时间: 4 hour ago
标题: 关于turbomole软件翻电子态的问题求助
各位老师好！我的体系是一个含有双铁的体系，目前能够正常完成11重态的单点计算，我想利用turbomole的flip关键词翻电子态到单重态进行单点能计算。但是在define模块中无法进入flip选项，我已经在control文件中设置了C1-symmetry和UHF，仍然出现图片所示的提示。我想请教各位老师要如何才能进入flip选项呢？或者需要修改哪些文件呢？非常感谢各位老师的解答！！！
以下附上我的control文件内容：$point_charges file=point_charges
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant  off
cartesian  on
global    off
basis    off
$atoms
n  1,13,21,24,30,45,53,57,62,77,85,88,98,115                                  \
basis =n def2-TZVP
h  2,4,6-7,14,16,18-19,23,25,27,31,33,35-36,38-39,46,48,50-51,54,56,59,63,65,  \
67-68,70-71,78,80,82-83,87,89,91,99-100,102,106-107,110,114,116,120,124-135 \
basis =h def2-TZVP
c  3,5,8,11,15,17,20,22,26,28,32,34,37,40,43,47,49,52,55,58,60,64,66,69,72,75, \
79,81,84,86,90,92,101,103,105,108-109,111-113,117-119                      \
basis =c def2-TZVP
o  9-10,12,29,41-42,44,61,73-74,76,93,96-97,104,121                         \
basis =o def2-TZVP
fe 94-95                                                                      \
basis =fe def2-TZVP
br 122-123                                                                   \
basis =br def2-TZVP
$basis file=basis
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$scfiterlimit    100
$thize    0.10000000E-04
$thime       5
$scfdamp start=1.000  step=0.050  min=0.100
$scfdump
$scfintunit
unit=18    size=0       file=/tmp/zjh.六-07.2月-18.12.56.twoint
$scfdiis
$maxcor 2000 MiB  per_core
$drvopt
point charges on
point charges on
point charges on
point charges on
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
$forceapprox file=forceapprox
$dft
functional b3-lyp
gridsize m3
$rundimensions
natoms=135
nbf(CAO)=1527
nbf(AO)=1438
$statistics  off
$xctype hybrid-GGA X= 0.20000 (not to be modified here)
$disp4
$pop nbo
$parallel_parameters maxtask = 1000
$last SCF energy change = -11313.873
$ssquare from dscf
      30.020 (not to be modified here)
$charge from dscf
      0.248 (not to be modified here)
$scfmo file=mos
$uhf
$natural orbitals file=natural
$natural orbital occupation file=natural
$2e-ints_shell_statistics file=metastase
$alpha shells
a    1-337                               ( 1 )
$beta shells
a    1-327                               ( 1 )
$energy file=energy
$grad file=gradient
$scfconv 7
$scforbitalshift  closedshell=.05
$last step    dscf
$orbital_max_rnorm 0.57301234022263E-04
$dipole from dscf
  x 159.31727806470690 y  -142.73114461115637 z  -149.20888308676882 a.u.
| dipole | =  662.8965121241  debye
$end

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