标题: ORCA计算磷光配合物Huang–Rhys factor但在输出中找不到结果 [打印本页] 作者Author: JoeLAMILA 时间: 2 hour ago 标题: ORCA计算磷光配合物Huang–Rhys factor但在输出中找不到结果 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