| 4 | 1/1 | 返回列表 |
| 查看: 1058 | 回復(fù): 3 | |||
plafalines捐助貴賓 (小有名氣)
|
[求助]
TDDFT新手 剛開始用 求怎么看 pi到pi*的激發(fā)能啊 緊急求助
|
|
大家好 我是TDDFT剛剛開始用 什么都不懂 求怎么看 pi到pi*的激發(fā)能啊 輸入文件如下 %chk=Asintd3.chk %mem=4000MB %nprocshared=12 # opt td=(50-50,nstates=30)/aug-cc-pvdz geom=connectivity m06-hf Asintd3 0 1 N 2.11222600 0.56146100 0.00042500 C 2.31574500 -0.82212400 -0.00089600 H 3.28891800 -1.29646500 0.00447500 N 1.07591900 -1.49640800 -0.00046100 C 0.18113400 -0.54169200 0.00005700 C -1.26832800 -0.57517700 0.00017800 N -1.91004900 -1.77213600 0.00012300 H -2.91870800 -1.79591400 0.00007000 H -1.37697900 -2.62914700 0.00018200 N -1.95410200 0.57288900 0.00007600 C -1.30239700 1.71873500 0.00006500 H -1.88639300 2.63971900 -0.00008700 N 0.10403800 1.90563600 -0.00017100 C 0.75347100 0.78699500 -0.00021500 H 2.81918900 1.28128000 0.00028300 1 2 1.0 14 1.5 15 1.0 2 3 1.0 4 1.0 3 4 5 2.0 5 6 1.0 14 1.5 6 7 1.5 10 1.5 7 8 1.0 9 1.0 8 9 10 11 2.0 11 12 1.0 13 1.0 12 13 14 2.0 14 15 輸出結(jié)果: Excitation energies and oscillator strengths: Excited State 1: Triplet-A 2.3830 eV 520.28 nm f=0.0000 35 -> 36 0.69602 35 <- 36 0.12047 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -466.966210726 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Triplet-A 3.9878 eV 310.91 nm f=0.0000 35 -> 37 0.70234 Excited State 3: Triplet-A 4.0055 eV 309.53 nm f=0.0000 29 -> 36 -0.11348 35 -> 42 0.43405 35 -> 43 0.46743 35 -> 45 0.20370 35 -> 47 0.12099 Excited State 4: Singlet-A 4.0192 eV 308.48 nm f=0.0028 35 -> 37 0.70330 Excited State 5: Triplet-A 4.1090 eV 301.74 nm f=0.0000 34 -> 36 0.69049 Excited State 6: Singlet-A 4.1493 eV 298.81 nm f=0.2845 35 -> 36 0.69659 Excited State 7: Triplet-A 4.2474 eV 291.90 nm f=0.0000 35 -> 38 0.70024 Excited State 8: Singlet-A 4.2625 eV 290.87 nm f=0.0000 34 -> 36 0.69318 Excited State 9: Triplet-A 4.3107 eV 287.62 nm f=0.0000 29 -> 36 -0.11700 31 -> 36 -0.10162 33 -> 36 0.27094 35 -> 43 -0.32589 35 -> 45 0.39682 35 -> 47 0.34430 Excited State 10: Singlet-A 4.3169 eV 287.21 nm f=0.0023 35 -> 38 0.69994 Excited State 11: Triplet-A 4.6775 eV 265.06 nm f=0.0000 35 -> 39 0.70128 Excited State 12: Singlet-A 4.7315 eV 262.04 nm f=0.0004 35 -> 39 0.70204 Excited State 13: Singlet-A 4.8608 eV 255.07 nm f=0.0242 33 -> 36 0.26963 35 -> 42 0.52157 35 -> 43 0.37616 Excited State 14: Triplet-A 4.9127 eV 252.38 nm f=0.0000 35 -> 40 0.69894 Excited State 15: Triplet-A 4.9287 eV 251.55 nm f=0.0000 31 -> 36 0.16215 33 -> 36 0.60649 35 -> 42 -0.10647 35 -> 43 0.14167 35 -> 45 -0.16837 Excited State 16: Singlet-A 4.9596 eV 249.99 nm f=0.0019 35 -> 40 0.69809 Excited State 17: Triplet-A 5.0391 eV 246.04 nm f=0.0000 35 -> 41 0.68211 35 -> 44 -0.14250 Excited State 18: Singlet-A 5.0891 eV 243.63 nm f=0.0000 35 -> 41 0.68258 35 -> 44 -0.14735 Excited State 19: Triplet-A 5.1211 eV 242.10 nm f=0.0000 30 -> 36 -0.14712 32 -> 36 -0.28412 34 -> 42 0.40583 34 -> 43 0.42684 34 -> 45 0.12981 Excited State 20: Triplet-A 5.1316 eV 241.61 nm f=0.0000 34 -> 37 0.51695 35 -> 42 -0.36203 35 -> 43 0.25149 35 -> 45 0.12184 Excited State 21: Triplet-A 5.1388 eV 241.27 nm f=0.0000 34 -> 37 0.46957 35 -> 42 0.40208 35 -> 43 -0.27543 35 -> 45 -0.12760 Excited State 22: Singlet-A 5.1762 eV 239.53 nm f=0.0221 34 -> 37 0.53972 35 -> 42 0.27726 35 -> 43 -0.32590 Excited State 23: Singlet-A 5.2002 eV 238.42 nm f=0.0025 33 -> 36 0.13806 34 -> 37 0.44509 35 -> 42 -0.36313 35 -> 43 0.37445 Excited State 24: Triplet-A 5.3705 eV 230.86 nm f=0.0000 30 -> 36 0.10592 32 -> 36 0.51621 34 -> 42 0.13572 34 -> 43 0.33052 34 -> 45 -0.19567 34 -> 47 -0.16321 Excited State 25: Triplet-A 5.3868 eV 230.16 nm f=0.0000 35 -> 41 0.15166 35 -> 44 0.68201 Excited State 26: Singlet-A 5.4188 eV 228.80 nm f=0.0007 35 -> 41 0.15744 35 -> 44 0.66933 Excited State 27: Singlet-A 5.4204 eV 228.74 nm f=0.0001 32 -> 36 -0.27352 34 -> 42 0.42709 34 -> 43 0.44986 35 -> 44 -0.11522 Excited State 28: Triplet-A 5.4209 eV 228.72 nm f=0.0000 34 -> 38 0.69196 Excited State 29: Singlet-A 5.4818 eV 226.17 nm f=0.0060 34 -> 38 0.69472 Excited State 30: Singlet-A 5.5311 eV 224.16 nm f=0.0010 32 -> 36 0.59877 34 -> 42 0.13108 34 -> 43 0.27929 34 -> 45 -0.14612 34 -> 47 -0.12061 Excited State 31: Triplet-A 5.5416 eV 223.73 nm f=0.0000 31 -> 36 0.58795 33 -> 42 0.17116 33 -> 43 0.17599 35 -> 45 0.13860 Excited State 32: Triplet-A 5.6480 eV 219.52 nm f=0.0000 31 -> 36 -0.21778 33 -> 36 0.13560 33 -> 42 0.33339 33 -> 43 0.49956 35 -> 47 -0.14992 Excited State 33: Singlet-A 5.6775 eV 218.38 nm f=0.0044 31 -> 36 0.10982 33 -> 36 -0.15824 35 -> 43 0.14225 35 -> 45 0.56524 35 -> 47 0.32492 Excited State 34: Triplet-A 5.7327 eV 216.28 nm f=0.0000 30 -> 36 0.38321 32 -> 36 -0.34497 32 -> 42 0.13392 32 -> 45 0.15706 34 -> 42 -0.14340 34 -> 43 0.14627 34 -> 45 -0.26930 34 -> 47 -0.21168 Excited State 35: Triplet-A 5.8049 eV 213.58 nm f=0.0000 34 -> 39 0.66428 34 -> 40 -0.20345 Excited State 36: Singlet-A 5.8670 eV 211.32 nm f=0.0116 34 -> 39 0.66335 34 -> 40 -0.19925 Excited State 37: Triplet-A 5.8826 eV 210.76 nm f=0.0000 35 -> 45 -0.43412 35 -> 47 0.53080 Excited State 38: Triplet-A 5.8846 eV 210.69 nm f=0.0000 35 -> 46 0.69515 Excited State 39: Singlet-A 5.9220 eV 209.36 nm f=0.0007 35 -> 46 0.69624 Excited State 40: Singlet-A 5.9978 eV 206.72 nm f=0.2184 33 -> 36 0.41550 35 -> 43 -0.22921 35 -> 45 0.34902 35 -> 47 -0.34228 Excited State 41: Triplet-A 6.0063 eV 206.42 nm f=0.0000 31 -> 37 0.11187 33 -> 37 0.67778 Excited State 42: Triplet-A 6.0263 eV 205.74 nm f=0.0000 34 -> 39 0.20927 34 -> 40 0.65981 Excited State 43: Singlet-A 6.0396 eV 205.29 nm f=0.0005 33 -> 37 0.68735 Excited State 44: Triplet-A 6.0555 eV 204.75 nm f=0.0000 35 -> 48 0.69531 Excited State 45: Singlet-A 6.0643 eV 204.45 nm f=0.0078 34 -> 39 0.20319 34 -> 40 0.65836 Excited State 46: Singlet-A 6.0944 eV 203.44 nm f=0.0004 30 -> 36 -0.16479 32 -> 36 0.14836 34 -> 42 0.26722 34 -> 43 -0.24338 34 -> 45 0.20948 34 -> 47 0.15391 35 -> 48 0.47963 Excited State 47: Singlet-A 6.1021 eV 203.18 nm f=0.0023 30 -> 36 0.13985 32 -> 36 -0.12700 34 -> 42 -0.27685 34 -> 43 0.24368 34 -> 45 -0.16452 34 -> 47 -0.15480 35 -> 48 0.51075 Excited State 48: Singlet-A 6.1071 eV 203.02 nm f=0.1064 33 -> 36 0.38488 34 -> 41 -0.10258 35 -> 43 -0.13680 35 -> 45 -0.15685 35 -> 47 0.49346 35 -> 49 -0.13359 Excited State 49: Triplet-A 6.1918 eV 200.24 nm f=0.0000 30 -> 36 0.25446 32 -> 42 0.11268 32 -> 43 0.12694 34 -> 41 -0.22649 34 -> 42 0.44829 34 -> 43 -0.36074 Excited State 50: Triplet-A 6.1933 eV 200.19 nm f=0.0000 34 -> 40 0.10468 34 -> 41 0.61077 34 -> 42 0.17044 34 -> 43 -0.13149 34 -> 44 -0.20157 Excited State 51: Triplet-A 6.2542 eV 198.24 nm f=0.0000 31 -> 37 -0.12598 33 -> 38 0.67359 Excited State 52: Singlet-A 6.2733 eV 197.64 nm f=0.0127 31 -> 36 0.18329 34 -> 40 0.11382 34 -> 41 0.59765 34 -> 44 -0.27097 Excited State 53: Singlet-A 6.2930 eV 197.02 nm f=0.0001 30 -> 36 -0.20740 33 -> 38 0.60489 34 -> 42 -0.16772 34 -> 43 0.13289 34 -> 45 0.10865 Excited State 54: Singlet-A 6.3159 eV 196.30 nm f=0.0094 30 -> 36 0.38325 33 -> 38 0.32911 34 -> 42 0.31669 34 -> 43 -0.21292 34 -> 45 -0.22792 34 -> 47 -0.12856 Excited State 55: Triplet-A 6.3417 eV 195.51 nm f=0.0000 30 -> 36 0.11596 32 -> 42 0.31236 32 -> 43 0.39061 34 -> 42 -0.23741 34 -> 45 0.31252 34 -> 47 0.20291 Excited State 56: Singlet-A 6.3833 eV 194.23 nm f=0.0142 31 -> 36 0.59163 34 -> 41 -0.12860 34 -> 44 0.11428 35 -> 45 -0.12707 35 -> 49 0.24690 |
至尊木蟲 (職業(yè)作家)
格物致知Professional

至尊木蟲 (職業(yè)作家)
格物致知Professional

專家顧問 (著名寫手)
小才
![]() |
專家經(jīng)驗: +52 |

| 4 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 329求調(diào)劑 +5 | 想上學(xué)吖吖 2026-03-19 | 5/250 |
|
|---|---|---|---|---|
|
[考研] 一志愿中國海洋大學(xué),生物學(xué),301分,求調(diào)劑 +5 | 1孫悟空 2026-03-17 | 6/300 |
|
|
[考研] 296求調(diào)劑 +3 | www_q 2026-03-18 | 6/300 |
|
|
[考研] 一志愿武漢理工材料工程專碩調(diào)劑 +5 | Doleres 2026-03-19 | 5/250 |
|
|
[考研] 能源材料化學(xué)課題組招收碩士研究生8-10名 +4 | 脫穎而出 2026-03-16 | 12/600 |
|
|
[考研] 材料考研調(diào)劑 +3 | xwt。 2026-03-19 | 3/150 |
|
|
[考研] 材料專業(yè)求調(diào)劑 +5 | hanamiko 2026-03-18 | 5/250 |
|
|
[考研] 【同濟軟件】軟件(085405)考研求調(diào)劑 +3 | 2026eternal 2026-03-18 | 3/150 |
|
|
[考研] 085600材料與化工 +5 | 安全上岸! 2026-03-16 | 5/250 |
|
|
[考研] 302求調(diào)劑 +10 | 呼呼呼。。。。 2026-03-17 | 10/500 |
|
|
[考研] 268求調(diào)劑 +6 | 簡單點0 2026-03-17 | 6/300 |
|
|
[考研] 293求調(diào)劑 +11 | zjl的號 2026-03-16 | 16/800 |
|
|
[基金申請] 被我言中:新模板不強調(diào)格式了,假專家開始管格式了 +4 | beefly 2026-03-14 | 4/200 |
|
|
[考研] 290求調(diào)劑 +3 | p asserby. 2026-03-15 | 4/200 |
|
|
[考研] 326求調(diào)劑 +4 | 諾貝爾化學(xué)獎覬?/a> 2026-03-15 | 7/350 |
|
|
[考研] 318求調(diào)劑 +3 | Yanyali 2026-03-15 | 3/150 |
|
|
[考研] 0703 物理化學(xué)調(diào)劑 +3 | 我可以上岸的對?/a> 2026-03-13 | 5/250 |
|
|
[考研] 288求調(diào)劑 +4 | 奇點0314 2026-03-14 | 4/200 |
|
|
[考研] 材料與化工 323 英一+數(shù)二+物化,一志愿:哈工大 本人本科雙一流 +4 | 自由的_飛翔 2026-03-13 | 5/250 |
|
|
[考研] 070303一志愿西北大學(xué)學(xué)碩310找調(diào)劑 +3 | d如愿上岸 2026-03-13 | 3/150 |
|