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byyd金蟲 (小有名氣)
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[求助]
激發(fā)態(tài)到基態(tài)的發(fā)射
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基態(tài)的優(yōu)化 %rwf=a1,40gb,a2,20gb %nosave %chk=test.chk %mem=50GB %nprocshared=12 # B3LYP/6-31g opt freq test 0 1 C -4.99604231 2.42576026 0.89163653 C -3.77272665 1.74536722 0.81574003 C -2.57764743 2.46357921 0.67153584 C -2.61058003 3.86291806 0.60361393 C -3.83217074 4.54456102 0.67929519 C -5.02586735 3.82531030 0.82342825 H -5.90754707 1.87626654 1.00170802 H -3.75123883 0.67685697 0.86793313 C -1.41616268 4.57021786 0.46001867 H -3.85353068 5.61307342 0.62709363 C -0.21757211 3.85901243 0.38791244 C -0.24291757 2.45957342 0.46109799 H -1.41928186 5.63885700 0.40616103 H 0.71205555 4.37724506 0.27778817 O -6.27402587 4.51885028 0.90090481 H -6.63455930 4.62844060 0.01795203 N -1.40844851 1.80552369 0.59939075 C 1.07447181 1.66591105 0.38245161 C 2.24907071 -0.61054051 0.38260734 C 1.05550396 0.31266719 0.45272466 C 0.28598441 -1.79031654 0.56289308 H 2.14635121 -2.65744111 0.12082288 N -0.12731702 -0.53782930 0.59360735 N 1.76360270 -1.94725293 0.71170046 O 3.43043970 -0.29057519 0.09010081 H 2.00477698 2.18292590 0.27232472 C -0.66986492 -2.98408102 0.38156897 H -1.62467554 -2.74326082 0.80018849 H -0.78099509 -3.19682871 -0.66116230 N -0.11784320 -4.16215039 1.06591141 H 0.77450315 -4.38721603 0.67467816 H -0.01398315 -3.96332077 2.04042661 基態(tài)到激發(fā)態(tài)的吸收 %rwf=a1,40gb,a2,20gb %nosave %chk=test.chk %mem=50GB %nprocshared=12 # B3LYP/6-31g TD=(NStates=10,50-50,root=1) test 0 1 C -3.870132 -1.931423 -0.032117 C -2.529672 -1.614431 -0.041301 C -2.107514 -0.256181 -0.009584 C -3.103707 0.780029 0.032094 C -4.475549 0.432299 0.040672 C -4.847013 -0.898697 0.009099 H -4.189039 -2.970404 -0.056376 H -1.759498 -2.375853 -0.072519 C -2.632355 2.123528 0.062830 H -5.242699 1.197683 0.071650 C -1.279985 2.370201 0.051860 C -0.348958 1.279390 0.009548 H -3.347852 2.939486 0.094562 H -0.902321 3.387013 0.074900 O -6.206741 -1.186114 0.019190 H -6.376253 -2.147133 -0.005894 N -0.766634 0.004669 -0.020244 C 1.070848 1.590424 -0.000063 C 3.549635 1.347203 -0.042967 C 2.155830 0.778575 -0.037011 C 3.520378 -0.920235 -0.112792 H 5.356075 0.149846 -0.067710 N 2.237791 -0.639094 -0.074020 N 4.349753 0.200074 -0.097443 O 3.934765 2.529401 -0.006321 H 1.313146 2.651980 0.025474 C 4.106204 -2.295786 -0.207862 H 3.386156 -2.997215 0.238200 H 4.186800 -2.563726 -1.269990 N 5.454320 -2.333168 0.364705 H 6.083995 -3.001680 -0.057694 H 5.492638 -2.353031 1.377015 激發(fā)態(tài)到基態(tài)的發(fā)射就錯(cuò)啦？沒找到原因 %rwf=a1,40gb,a2,20gb %nosave %chk=test.chk %mem=50GB %nprocshared=12 # B3LYP/6-31g TD=(NStates=6,root=1) OPT test 0 1 C -3.870132 -1.931423 -0.032117 C -2.529672 -1.614431 -0.041301 C -2.107514 -0.256181 -0.009584 C -3.103707 0.780029 0.032094 C -4.475549 0.432299 0.040672 C -4.847013 -0.898697 0.009099 H -4.189039 -2.970404 -0.056376 H -1.759498 -2.375853 -0.072519 C -2.632355 2.123528 0.062830 H -5.242699 1.197683 0.071650 C -1.279985 2.370201 0.051860 C -0.348958 1.279390 0.009548 H -3.347852 2.939486 0.094562 H -0.902321 3.387013 0.074900 O -6.206741 -1.186114 0.019190 H -6.376253 -2.147133 -0.005894 N -0.766634 0.004669 -0.020244 C 1.070848 1.590424 -0.000063 C 3.549635 1.347203 -0.042967 C 2.155830 0.778575 -0.037011 C 3.520378 -0.920235 -0.112792 H 5.356075 0.149846 -0.067710 N 2.237791 -0.639094 -0.074020 N 4.349753 0.200074 -0.097443 O 3.934765 2.529401 -0.006321 H 1.313146 2.651980 0.025474 C 4.106204 -2.295786 -0.207862 H 3.386156 -2.997215 0.238200 H 4.186800 -2.563726 -1.269990 N 5.454320 -2.333168 0.364705 H 6.083995 -3.001680 -0.057694 H 5.492638 -2.353031 1.377015 Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 12 CISAX will form 12 AO SS matrices at one time. New state 1 was old state 4 New state 3 was old state 6 New state 4 was old state 5 New state 5 was old state 3 New state 6 was old state 1 Iteration 2 Dimension 24 NMult 24 New state 1 was old state 2 New state 2 was old state 1 No map to state 6 You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in /data2/G09/g09/l914.exe at Tue Jul 12 11:18:45 2016. Job cpu time: 0 days 0 hours 31 minutes 12.9 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 15 Scr= 1 3.png |
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小范范1989
木蟲 (著名寫手)
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優(yōu)化激發(fā)態(tài)本來就很容易出錯(cuò)，首先你時(shí)出現(xiàn)you Need solve……這個(gè)問題你查查，有個(gè)帖子專門解決這個(gè)，我感覺，還是構(gòu)型問題，同時(shí)機(jī)組有問題，不是之前說過？6-31g？ 發(fā)自小木蟲IOS客戶端 |
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byyd
2樓2016-07-13 15:53:35
byyd
金蟲 (小有名氣)
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3樓2016-07-14 16:34:14
byyd
金蟲 (小有名氣)
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4樓2016-09-01 12:40:29
byyd
金蟲 (小有名氣)
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5樓2016-09-01 12:42:08
小范范1989
木蟲 (著名寫手)
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復(fù)制黏貼的 今日CCL上有人貼出了高斯優(yōu)化激發(fā)態(tài)出現(xiàn)"No map to state x You need to solve for more vectors in order to follow this state."問題的官方技術(shù)支持的回復(fù)，值得一看。CCL上某人將步長減小后，的確解決了這一問題。 From: "Zhou Panwang pwzhou ~ gmail.com" owner-chemistry@ccl.net I have consulted this question with Gaussian Technique Support, and following are their answers. Please notice the last paragraph. Also, you can try use the last structure to restart the optimization or add the direct options to TDDFT. In the case of "No map to state **, you need to resolve more vectors" messages, this is usually an indication that one did not include enough excited states in the TD or CIS calculation. The "States=N" option to the "TD" or "CIS" keywords tells how many excited states to include in an excited state energy calculation. If this is not specified, the default value will be "States=3". The recommended value is to include a minimum of 2 or 3 more states than the state of interest. Thus, if you want to perform a geometry optimization for excited state 5, for example, I would recommend at least using "States=7" or "States=8". The geometry optimization will be done for one excited state M, selected with "Root=M", and one has to make sure that enough states are included in the CIS or TD expansion by having "States=N" where N is larger than M. It is possible that, at some point during an optimization of an excited state, the order of the excited states changes and the CIS or TD expansion might need to include more states in order to be able to follow correctly the state of interest. This is essentially what that message about including more vectors mean, that is that at that point, the number of states that you originally specified with "States=N" was not enough in order to solve for the state of interest, so a larger number "N" will need to be used for "States=N". Other times, the problem is that the ground state wavefunction becomes unstable, that is one of the states that was an excited at the initial geometry now becomes lower in energy than the state that was the ground state at the initial geometry. This kind of situation, unfortunately, cannot be modeled properly with single determinant expansions such as CIS or TD, and one would need to use CAS in order to be able to deal with the conical intersection or avoided crossing of states. Another thing to note is that one should be much more careful with geometry optimizations on excited states than for the ground state. Typically the energy differences among excited states are smaller than between the ground state and the first excited state. Thus, one can afford to perform larger geometry optimization steps when optimizing the ground state than in the case of optimizing an excited state. A "bad" geometry optimization step in the optimization of the ground state, may take you a bit off track but in following steps the optimization might find the way back and approach the converged structure. In the case of an optimization of an excited state, a "bad" geometry optimization step will also take you off track but, since other electronic states are close in energy, it is possible that at the new geometry the order of the excited states change and now the geometry optimization follows a different electronic state. This is not only a problem because the optimization could be pursuing a different state than the one you were interested in, but also because, if several of these changes occur during a geometry optimization, it may even be hopeless to continue with the optimization because the gradient information and the estimated hessian could be useless (since not all the previous points in the geometry optimization where points from the same potential energy surface). As a first measure to increase the reliability of the geometry optimization of excited states, I recommend to reduce the maximum allowed step size during geometry optimizations. Try "Opt=(MaxStep=10)" to set this value to 0.10 Bohr, or a smaller value if you still have problems. The default value is typically 0.30 Bohr. Reducing the maximum allowed step size will result in the geometry optimization taking more steps to reach convergence than with the default value. This will be true obviously for well-behaved geometry optimizations, but for problematic cases it will be the other way around, i.e. it will take fewer steps (and may even be impossible with the default step size) because it will be easier for the optimizer to follow a particular electronic state if the changes from step to step are not very drastic. |
6樓2016-09-01 17:42:16
byyd
金蟲 (小有名氣)
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7樓2016-09-07 10:43:53
小范范1989
木蟲 (著名寫手)
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8樓2016-09-07 11:34:17
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[考研] 269求調(diào)劑 +4 | 我想讀研11 2026-03-23 | 4/200 |
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