 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 553 | 回復(fù): 2 | ||
Illusionist銀蟲 (正式寫手)
|
[求助]
G09中的熒光計算部分的例子，第四部分
|
|
前面幾步都已經(jīng)順利完成。但是第四步的時候，Opt=RCFC加入之后就會出錯。只用opt就好使。我想知道rcfc對這一步計算在結(jié)果上會不會有影響。 謝謝 %chk=step4.chk # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol) Geom=Modify Guess=Read Opt=RCFC Acetaldehyde: excited state opt Modify geometry to break Cs symmetry since first excited state is A" 0 1 4 1 2 3 10.0 5 1 2 7 -50.0 Initialization pass. Cartesian force constants read from checkpoint file: step4.chk Length of force constants on CHK file is 0 NAT3TT is 14196 Error termination via Lnk1e in /home/gaussian//g09/l103.exe at Wed Nov 30 08:32:45 2011. 官網(wǎng)有這段話： Note that Cartesian force constants are only available on the checkpoint file after a frequency calculation. You cannot use this option after an optimization dies because of a wrong number of negative eigenvalues in the approximate second derivative matrix. In the latter case, you may want to start from the most recent geometry and compute some derivatives numerically (see below). ReadCartesianFC is a synonym for RCFC. 但是第三步并沒有進(jìn)行頻率計算啊··· [ Last edited by Illusionist on 2011-11-30 at 08:46 ] |
回復(fù)此樓» 猜你喜歡
PbS量子點(diǎn)紫外吸收
已經(jīng)有0人回復(fù)
-
求標(biāo)準(zhǔn)卡片Cu0.4In0.4Zn1.2S2 PDF#32-0340
已經(jīng)有2人回復(fù)
-
物理化學(xué)論文潤色/翻譯怎么收費(fèi)?
已經(jīng)有133人回復(fù)
-
比利時魯汶大學(xué)與國家留學(xué)基金委共同資助博士研究生CSC-KU Leuven PhD Scholarship
已經(jīng)有0人回復(fù)
-
量子點(diǎn)電致發(fā)光器件（QLED）：藍(lán)光量子點(diǎn)（QDs）和納米氧化鋅電子傳輸材料
已經(jīng)有0人回復(fù)
-
需要一個圓偏振光誘導(dǎo)化學(xué)反應(yīng)，請問使用圓偏振光作為光源，應(yīng)該需要哪些設(shè)備搭建
已經(jīng)有0人回復(fù)
-
倫敦大學(xué)學(xué)院Benjamin Moss博士招收人工智能、原位光譜、催化相關(guān)26年博士生
已經(jīng)有11人回復(fù)
-
中國科學(xué)院成都山地災(zāi)害與環(huán)境研究所2026年特別研究助理（博士后）招聘啟事
已經(jīng)有0人回復(fù)
-
求ENDNOTE破解軟件安裝包
已經(jīng)有4人回復(fù)
-
河海大學(xué) （211.雙一流高校）鈣鈦礦光電實(shí)驗(yàn)室丁勇團(tuán)隊歡迎有志青年！
已經(jīng)有3人回復(fù)
-
黑龍江省原子能研究院化學(xué)課題組招收2026級化學(xué)專業(yè)或化學(xué)相關(guān)專業(yè)碩士生
已經(jīng)有0人回復(fù)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- 碳熱還原法制備熒光粉出現(xiàn)的問題
已經(jīng)有18人回復(fù)
- 玻璃中雙摻稀土離子，能量轉(zhuǎn)移，熒光壽命，請教
已經(jīng)有6人回復(fù)
- 熒光光譜中激發(fā)波長的選擇
已經(jīng)有8人回復(fù)
- 種植資源多樣性及親緣關(guān)系分析都要計算哪些數(shù)據(jù)呀
已經(jīng)有6人回復(fù)
- 求熒光素確切分子式
已經(jīng)有3人回復(fù)
- 文章中熒光定量圖怎么貼上去的
已經(jīng)有8人回復(fù)
- 求助~690合金晶界比例計算
已經(jīng)有4人回復(fù)
- G09中計算AIM計算過渡金屬原子和氫原子間作用的問題
已經(jīng)有7人回復(fù)
- G09計算問題
已經(jīng)有9人回復(fù)
- G09集群計算結(jié)果的chk文件轉(zhuǎn)換問題
已經(jīng)有7人回復(fù)
- G09怎么計算熒光效應(yīng)和激發(fā)態(tài)的cis優(yōu)化····
已經(jīng)有9人回復(fù)
- 【求助】計算G09熒光例子時報錯
已經(jīng)有13人回復(fù)
- 【求助】按照G09說明書計算熒光出錯。出在第二步上。
已經(jīng)有13人回復(fù)
- 【求助】G09熒光光譜例子 運(yùn)行出錯
已經(jīng)有25人回復(fù)
- 【求助】G09進(jìn)行熒光光譜計算的例子 出錯
已經(jīng)有5人回復(fù)
- 【求助】同一個結(jié)構(gòu)，G09和G03 opt計算的能量差別大嗎？
已經(jīng)有7人回復(fù)
2樓2011-11-30 09:31:11
Illusionist
銀蟲 (正式寫手)
- 應(yīng)助: 20 (小學(xué)生)
- 金幣: 232.8
- 散金: 1001
- 紅花: 15
- 帖子: 431
- 在線: 329.1小時
- 蟲號: 1123329
- 注冊: 2010-10-15
- 專業(yè): 半導(dǎo)體晶體與薄膜材料
|
但是算例來看·第三步并沒有計算什么震動啊······ Fluoresence example: Emission (Fluorescence) from First Excited State (n→π*) of Acetaldehyde Here we study the cycle: Acetaldehyde Excitation and Emission Cycle The primary process of interest is the emission, but this example shows how to study the complete cycle including the solvent effects. Step 1: Ground state geometry optimization and frequencies (equilibrium solvation). This is a standard Opt Freq calculation on the ground state including PCM equilibrium solvation. %chk=01-ac # B3LYP/6-31+G(d,p) Opt Freq SCRF=(Solvent=Ethanol) Acetaldehyde ground state 0 1 C C,1,RA X,2,1.,1,A O,2,RB,3,A,1,180.,0 X,1,1.,2,90.,3,0.,0 H,1,R1,2,A1,5,0.,0 H,1,R23,2,A23,5,B23,0 H,1,R23,2,A23,5,-B23,0 H,2,R4,1,A4,3,180.,0 RA=1.53643 RB=1.21718 R1=1.08516 R23=1.08688 R4=1.10433 A=62.1511 A1=110.51212 A23=109.88119 A4=114.26114 B23=120.56468 Step 2: Vertical excitation with linear response solvation. This is a TD-DFT calculation of the vertical excitation, therefore at the ground state equilibrium geometry, with the default solvation: linear response, non-equilibrium. We perform a single-point TD-DFT calculation, which defaults to non-equilibrium solvation. The results of this job will be used to identify which state or states are of interest and their ordering. These results give a reasonable description of the solvation of the excited state, but not quite as good as that from a state-specific solvation calculation. In this case, we see that the n->π* state is the first excited state. Next, we will use the state-specific method to produce a better description of the vertical excitation step. %chk=02-ac # B3LYP/6-31+G(d,p) TD=NStates=6 SCRF=(Solvent=Ethanol) Geom=Check Guess=Read Acetaldehyde: linear response vertical excited states 0 1 Step 3: State-specific solvation of the vertical excitation. This will require two job steps: first the ground state calculation is done, specifying NonEq=write in the PCM input section, in order to store the information about non-equilibrium solvation based on the ground state. Second, the actual state-specific calculation is done, reading in the necessary information for non-equilibrium solvation using NonEq=read. %chk=03-ac # B3LYP/6-31+G(d,p) SCRF=(Solvent=Ethanol,Read) Geom=Check Guess=Read Acetaldehyde: prepare for state-specific non-eq solvation by saving the solvent reaction field from the ground state 0 1 NonEq=write --link1-- %chk=03-ac # B3LYP/6-31+G(d,p) TD(NStates=6,Root=1) SCRF=(Solvent=Ethanol,StateSpecific,Read) Geom=Check Guess=Read Acetaldehyde: read non-eq solvation from ground state and compute energy of the first excited with the state-specific method 0 1 NonEq=read Step 4: Relaxation of the excited state geometry. Next, we perform a TD-DFT geometry optimization, with equilibrium, linear response solvation, in order to find the minimum energy point on the excited state potential energy surface. Since this is a TD-DFT optimization, the program defaults to equilibrium solvation. As is typical of such cases, the molecule has a plane of symmetry in the ground state but the symmetry is broken in the excited state, so the ground state geometry is perturbed slightly to break symmetry at the start of the optimization. %chk=04-ac # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol) Geom=Modify Guess=Read Opt=RCFC Acetaldehyde: excited state opt Modify geometry to break Cs symmetry since first excited state is A" 0 1 4 1 2 3 10.0 5 1 2 7 -50.0 |
3樓2011-11-30 11:44:44
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 Illusionist 的主題更新
| 3 | 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] 材料292調(diào)劑 +4 | 橘頌思美人 2026-03-23 | 4/200 |
|
|---|---|---|---|---|
|
|
[考研] 材料/農(nóng)業(yè)專業(yè)，07/08開頭均可，過線就行 +3 | 呵唔哦豁 2026-03-23 | 4/200 |
|
|
|
[考研] 一志愿211 初試270分 求調(diào)劑 +4 | 谷雨上岸 2026-03-23 | 5/250 |
|
|
|
[考研] 材料專碩英一數(shù)二306 +8 | z1z2z3879 2026-03-18 | 8/400 |
|
|
|
[考研] 08工學(xué)調(diào)劑 +7 | 用戶573181 2026-03-20 | 11/550 |
|
|
[考研] 350求調(diào)劑 +6 | weudhdk 2026-03-19 | 6/300 |
|
|
|
[考研] 323求調(diào)劑 +6 | 洼小桶 2026-03-18 | 6/300 |
|
|
|
[考研] 317求調(diào)劑 +12 | 申子申申 2026-03-19 | 18/900 |
|
|
|
[考研] 293求調(diào)劑 +3 | 濤濤Wjt 2026-03-22 | 5/250 |
|
|
|
[考研] 311求調(diào)劑 +3 | 26研0 2026-03-20 | 3/150 |
|
|
|
[考研] 0856材料專碩353求調(diào)劑 +4 | NIFFFfff 2026-03-20 | 4/200 |
|
|
|
[考研] 材料與化工（0856）304求B區(qū)調(diào)劑 +3 | 邱gl 2026-03-20 | 7/350 |
|
|
|
[考研] 【考研調(diào)劑】化學(xué)專業(yè) 281分，一志愿四川大學(xué)，誠心求調(diào)劑 +11 | 吃吃吃才有意義 2026-03-19 | 11/550 |
|
|
|
[考研] 求助 +5 | 夢里的無言 2026-03-21 | 6/300 |
|
|
|
[考研] 265求調(diào)劑 +3 | Jack?k?y 2026-03-17 | 3/150 |
|
|
|
[考研] 求調(diào)劑一志愿南京航空航天大學(xué)289分 +3 | @taotao 2026-03-19 | 3/150 |
|
|
|
[考研] 一志愿西安交通大學(xué) 學(xué)碩 354求調(diào)劑211或者雙一流 +3 | 我想要讀研究生 2026-03-20 | 3/150 |
|
|
|
[考研] 353求調(diào)劑 +3 | 拉鉤不許變 2026-03-20 | 3/150 |
|
|
|
[考研] 085410人工智能專碩317求調(diào)劑（0854都可以） +4 | xbxudjdn 2026-03-18 | 4/200 |
|
|
|
[考研] 收復(fù)試調(diào)劑生 +4 | 雨后秋荷 2026-03-18 | 4/200 |
|