求助做td后S2比S1低

t7714 · 发表于 Post on 2024-7-31 17:01:11

输入文件：
! RI-B2PLYP D3BJ def2-TZVP def2-TZVP/C TIGHTSCF CPCM(CH2Cl2)%maxcore  10000
%pal nprocs 18 end
%tddft
TRIPLETS TRUE
nroots 5
DCORR=1
end
结果：
TD-DFT/TDA EXCITED STATES (SINGLETS)
------------------------------------

the weight of the individual excitations are printed if larger than 1.0e-02

STATE  1:  E= 0.110614 au    3.010 eV 24276.9 cm**-1 <S**2> = 0.000000
204a -> 206a  :    0.203921 (c= -0.45157561)
205a -> 207a  :    0.706985 (c= -0.84082397)

STATE  2:  E= 0.108935 au    2.964 eV 23908.5 cm**-1 <S**2> = 0.000000
196a -> 207a  :    0.016030 (c= -0.12660947)
204a -> 207a  :    0.010637 (c=  0.10313660)
205a -> 206a  :    0.892029 (c= -0.94447265)

STATE  3:  E= 0.127204 au    3.461 eV 27918.1 cm**-1 <S**2> = 0.000000
193a -> 207a  :    0.011084 (c=  0.10527837)
196a -> 206a  :    0.011188 (c= -0.10577181)
202a -> 207a  :    0.029541 (c=  0.17187440)
203a -> 207a  :    0.014883 (c= -0.12199532)
204a -> 206a  :    0.554727 (c=  0.74480030)
204a -> 207a  :    0.103640 (c=  0.32193242)
204a -> 208a  :    0.018604 (c=  0.13639566)
205a -> 207a  :    0.150038 (c= -0.38734723)

STATE  4:  E= 0.130695 au    3.556 eV 28684.2 cm**-1 <S**2> = 0.000000
201a -> 207a  :    0.010608 (c=  0.10299645)
202a -> 206a  :    0.028773 (c= -0.16962535)
203a -> 206a  :    0.182216 (c=  0.42686763)
203a -> 208a  :    0.067667 (c= -0.26012786)
204a -> 206a  :    0.039069 (c=  0.19765794)
204a -> 207a  :    0.254960 (c= -0.50493589)
204a -> 208a  :    0.020933 (c= -0.14468145)
205a -> 208a  :    0.279712 (c= -0.52887830)

STATE  5:  E= 0.132793 au    3.613 eV 29144.8 cm**-1 <S**2> = 0.000000
202a -> 207a  :    0.039192 (c= -0.19796871)
203a -> 207a  :    0.056931 (c= -0.23860300)
203a -> 208a  :    0.075571 (c= -0.27490246)
204a -> 206a  :    0.041543 (c= -0.20382002)
204a -> 207a  :    0.368541 (c=  0.60707581)
204a -> 208a  :    0.012987 (c= -0.11396257)
205a -> 207a  :    0.022964 (c=  0.15153934)
205a -> 208a  :    0.241162 (c= -0.49108260)
205a -> 209a  :    0.016818 (c= -0.12968513)
205a -> 217a  :    0.011220 (c=  0.10592333)

t7714 · 发表于 Post on 2024-7-31 17:01:36

TD-DFT/TDA EXCITED STATES (TRIPLETS)
------------------------------------

the weight of the individual excitations are printed if larger than 1.0e-02

STATE  1:  E= 0.116422 au    3.168 eV 25551.6 cm**-1 <S**2> = 2.000000
193a -> 207a  :    0.015403 (c= -0.12410860)
193a -> 208a  :    0.014185 (c= -0.11909888)
201a -> 208a  :    0.063111 (c= -0.25121908)
202a -> 206a  :    0.029343 (c= -0.17129700)
202a -> 208a  :    0.058576 (c=  0.24202544)
202a -> 209a  :    0.013933 (c= -0.11803877)
203a -> 206a  :    0.028185 (c=  0.16788464)
203a -> 208a  :    0.190534 (c= -0.43650175)
204a -> 206a  :    0.040862 (c= -0.20214376)
204a -> 207a  :    0.047812 (c= -0.21865862)
205a -> 206a  :    0.015425 (c=  0.12419939)
205a -> 207a  :    0.142887 (c= -0.37800355)
205a -> 208a  :    0.072361 (c= -0.26900040)

STATE  2:  E= 0.105488 au    2.870 eV 23151.9 cm**-1 <S**2> = 2.000000
194a -> 206a  :    0.013600 (c=  0.11661789)
196a -> 207a  :    0.021991 (c=  0.14829340)
201a -> 206a  :    0.013699 (c= -0.11704293)
204a -> 209a  :    0.017284 (c=  0.13146854)
205a -> 206a  :    0.697521 (c=  0.83517721)
205a -> 208a  :    0.028882 (c=  0.16994788)
205a -> 210a  :    0.012486 (c= -0.11174074)
205a -> 217a  :    0.014161 (c= -0.11900163)

STATE  3:  E= 0.111496 au    3.034 eV 24470.6 cm**-1 <S**2> = 2.000000
196a -> 206a  :    0.013415 (c=  0.11582389)
201a -> 208a  :    0.034943 (c= -0.18693049)
202a -> 206a  :    0.033413 (c= -0.18279129)
202a -> 208a  :    0.010842 (c=  0.10412486)
203a -> 208a  :    0.024222 (c= -0.15563491)
203a -> 209a  :    0.011780 (c=  0.10853781)
204a -> 206a  :    0.062529 (c=  0.25005872)
204a -> 207a  :    0.050395 (c= -0.22448773)
205a -> 207a  :    0.538205 (c=  0.73362480)
205a -> 208a  :    0.026688 (c= -0.16336489)

STATE  4:  E= 0.120725 au    3.285 eV 26496.1 cm**-1 <S**2> = 2.000000
195a -> 206a  :    0.022790 (c=  0.15096389)
195a -> 207a  :    0.012156 (c= -0.11025630)
195a -> 210a  :    0.014264 (c=  0.11943231)
195a -> 214a  :    0.015031 (c= -0.12260108)
201a -> 206a  :    0.023987 (c=  0.15487644)
201a -> 216a  :    0.015521 (c= -0.12458506)
202a -> 207a  :    0.031574 (c= -0.17768978)
202a -> 208a  :    0.012789 (c=  0.11308878)
203a -> 206a  :    0.021153 (c= -0.14543920)
203a -> 207a  :    0.049600 (c= -0.22271068)
203a -> 208a  :    0.036174 (c= -0.19019341)
204a -> 207a  :    0.388968 (c=  0.62367313)
205a -> 206a  :    0.035079 (c=  0.18729381)
205a -> 207a  :    0.039126 (c=  0.19780305)
205a -> 208a  :    0.023482 (c= -0.15323855)
205a -> 209a  :    0.016510 (c= -0.12849137)

STATE  5:  E= 0.121882 au    3.317 eV 26750.0 cm**-1 <S**2> = 2.000000
194a -> 207a  :    0.015920 (c=  0.12617354)
195a -> 206a  :    0.010503 (c= -0.10248294)
195a -> 217a  :    0.010888 (c= -0.10434424)
196a -> 206a  :    0.019706 (c=  0.14037928)
201a -> 206a  :    0.010468 (c=  0.10231236)
201a -> 207a  :    0.036561 (c= -0.19120992)
202a -> 206a  :    0.011973 (c=  0.10942192)
202a -> 208a  :    0.039211 (c=  0.19801687)
203a -> 207a  :    0.155506 (c=  0.39434207)
204a -> 206a  :    0.341275 (c= -0.58418777)
204a -> 207a  :    0.011545 (c=  0.10744850)
205a -> 207a  :    0.053804 (c=  0.23195655)
205a -> 209a  :    0.012280 (c=  0.11081514)

wzkchem5 · 发表于 Post on 2024-7-31 17:04:04

因为你用的是双杂化泛函，在ORCA里双杂化泛函的激发态是按doubles校正之前的能量排序的。实际确定哪个态该叫S1哪个该叫S2的时候，应当按照doubles校正之后的能量手动确定

t7714 · 发表于 Post on 2024-7-31 17:24:57

非常感谢！我看了一下轨道，也就在想能不能手动重排。

sobereva · 发表于 Post on 2024-8-1 06:23:44

t7714 发表于 2024-7-31 17:01
TD-DFT/TDA EXCITED STATES (TRIPLETS)
------------------------------------

有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。

顺带一提，DSD-PBEP86比B2PLYP用于TDDFT目的明显更好，下文说了
简谈量子化学计算中DFT泛函的选择
http://sobereva.com/272（http://bbs.keinsci.com/thread-536-1-1.html）

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[ORCA] 求助做td后S2比S1低