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【求助】G09荧光光谱例子 运行出错
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用gaussian09计算乙醛分子在乙醇溶液中的荧光光谱。根据手册，一共分成7个步骤，http://www.gaussian.com/g_tech/g_ur/k_scrf.htm 但是计算到第六步出了问题。 输入文件如下： %chk=06-ac # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol,StateSpecific,Read) Geom=Check Guess=Read Acetaldehyde emission state-specific solvation at first excited state optimized geometry 0 1 NonEq=write 出错信息： PCMU: Requested matrix not present on file. Error termination via Lnk1e in /public/g09/l601.exe 请教大家，如何解决这个问题呢？ 谢谢！ |
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★
tandz(金币+1):谢谢参与
tandz(金币+1):谢谢参与
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下面是Gaussian公司关于7步计算中的能量的一个计算的说明，包含了你的问题的答案，供参考： Dear Dr. Zhou, As I was saying in my previous email, the "StateSpecific" option in G09 rev. A.02 is connected incorrectly and it is not producing the results that it is supposed to produce, so please do not use the "StateSpecific" option in G09 rev. A.02. For the absorption/emission example in solution, you need to use the "ExternalIteration" option instead, which does produce the correct results. If you follow the whole example given in the manual but correcting the inputs to have "ExternalIteration" instead of "StateSpecific", you should obtain the following results on each one of the 7 proposed jobs in the example: 1) Energy of ground state optimized geometry in solution: SCF Done: E(RB3LYP) = -153.851761719 A.U. after 1 cycles 2) Vertical excitation (absorption) to first excited state from Linear Response calculation in solution (using ground state optimized geometry from job 1): Excited State 1: Singlet-A" 4.3767 eV 283.28 nm f=0.0000 ... Total Energy, E(TD-HF/TD-KS) = -153.690919717 3) Vertical excitation (absorption) to first excited state from a non-equilibrium state-specific calculation (using "ExternalIteration"  in solution (using ground state optimized geometry from job 1):SC-PCM: The total energy including the PCM contribution is -153.687679830 a.u. Taking the difference of this energy minus the ground state energy (job 1), the excitation energy is 277.69 nm. 4) Geometry optimization of first excited state in solution (Final energy): Excited State 1: Singlet-A 3.2076 eV 386.53 nm f=0.0014 ... Total Energy, E(TD-HF/TD-KS) = -153.705918841 5) Frequency calculation to confirm that the geometry optimized in job 4 is a stationary point, and a minimum in the potential energy surface of the excited state. 6) Energy of first excited state from a equilibrium state-specific calculation (using "ExternalIteration" in solution (using optimized geometry from job 4):SC-PCM: The total energy including the PCM contribution is -153.707151097 a.u. 7) Energy of ground state from a non-equilibrium calculation in solution (using first excited state optimized geometry from job 4 and its reaction field from job 6): SCF Done: E(RB3LYP) = -153.822029934 A.U. after 10 cycles The difference between these last two energies gives the vertical emission energy, which, in this case, is 396.62 nm. Please, let me know if you have any further questions, |
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简单回复
半熟的小苹果9楼
2011-01-25 15:19
tandz(金币+1):谢谢参与
