ORCA计算磷光配合物Huang–Rhys factor但在输出中找不到结果

JoeLAMILA · 发表于 Post on 6 hour ago

请教一下各位老师这个问题应该怎么解决，我的输出文件中没有Huang–Rhys factor，而且出现了如下的警告：
The sum of K*K is: 11.501286
WARNING! Something might be seriously wrong here.
Please check the manual about large values of K*K.

以下是我的输入：
! PBE0 D3 ZORA-def2-TZVP SARC/J ESD(PHOSP) RIJCOSX TightSCF
%maxcore 2000
%pal nprocs 62 end
%basis
  NewGTO Pt "SARC-ZORA-TZVP" end
end
%cpcm
  smd true
  SMDsolvent "toluene"
end
%tddft
  NRoots 30
  Triplets true
  DoSOC true
  tda false
  IRoot 1
end
%esd
  GSHESSIAN "F2-S0-Freq.hess"
  TSHESSIAN "F2-T1-Freq.hess"
  TCUTFREQ 100
  DELE       21030.6
  TEMP       298.15
  USEJ       TRUE
  COORDSYS CARTESIAN
  LINES    VOIGT
  LINEW    10
  PRINTLEVEL  HIGH
end
* xyz 0 1

wal · 发表于 Post on 5 hour ago

继续增加printlevel试试我用的是4
https://bane-dysta.top/posts/Huang-Rhys/#orca

sobereva · 发表于 Post on 2 hour ago

%ESD里用PRINTLEVEL 3

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[ORCA] ORCA计算磷光配合物Huang–Rhys factor但在输出中找不到结果