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各位老师好，我最近使用Gaussian计算了振动分辨吸收光谱，分三步计算：
1.基态几何优化和频率计算：#P BMK/6-31G* opt freq scrf(solvent=dmso) nosymm em=gd3
2.激发态几何优化和频率计算：#P BMK/6-31G* opt freq=savenm scrf(solvent=dmso) td(nstates=3,root=1) nosymm em=gd3
3.FC分析：#p BMK/6-31G* freq=(readfc,FC,readFCHT) scrf(solvent=dmso) guess=read geom=check nosymm
最后一步出现报错：
-- To: vibronic fundamental state --
Spectrum progression: 0.00%
-- To: single overtones --
Spectrum progression: 0.00%
-- To: combinations of 2 simultaneously excited modes --
Spectrum progression: 0.00%
ERROR: Low progression after class 2. Total convergence = 0.0%.
The vibronic spectrum will likely be unreliable. Stopping.
然后参考了这篇帖子（Gaussian16计算振动分辨的电子光谱出错？ERROR: Low progression after class 2. - 量子化学 (Quantum Chemistry) - 计算化学公社）的回答，用orca计算了最后一步，参考这篇帖子（ORCA5.0.3利用G16解析Hessian进行ESD计算 - 计算化学公社 - Powered by Discuz!）将基态和激发态的fchk文件转为hess文件进行计算，得到的结果只有一个单峰，最大吸收波长为650 nm(实验值为460 nm)，结果已放附件，想请教一下各位老师这是什么原因导致的？我应该如何调整？
下面是我的计算orca输入文件的参数设置，恳请各位老师指正。
! B3LYP DEF2-SVP RIJCOSX DEF2/J TIGHTSCF ESD(ABS) CPCM(DMSO)
%pal nprocs 32 end
%maxcore 8000
%TDDFT
NROOTS 3
IROOT 1
end
%ESD
GSHESSIAN "/home/liulian/MM-PMR/es/orca2/change_abs.hess"
ESHESSIAN "/home/liulian/MM-PMR/es/orca2/es_change.hess"
STATES 1
HESSFLAG AH
LINEW 50
UNIT NM
end
* xyz 0 1
C -11.41984488 -0.11981282 3.07010141
C -11.82879170 -0.38611002 1.75706741
C -10.89029571 -0.70269983 0.77109360
C -9.52370249 -0.77364709 1.09513675
...............
gaussian.zip
(2.08 MB, 下载次数 Times of downloads: 0)
orca.zip
(1.03 MB, 下载次数 Times of downloads: 1)
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