应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 【求助】G09荧光光谱例子 运行出错
51/1返回列表
查看: 4649  |  回复: 25
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

tandz

木虫 (正式写手)

[交流] 【求助】G09荧光光谱例子 运行出错

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！
回复此楼

» 收录本帖的淘帖专辑推荐

高斯及相关软件的使用 Gaussian模拟光谱

» 猜你喜欢

» 本主题相关商家推荐: (我也要在这里推广)

» 本主题相关价值贴推荐，对您同样有帮助:

» 抢金币啦！回帖就可以得到:

查看全部散金贴
1楼 2011-01-24 14:18:17
已阅   关注TA 给TA发消息 送TA红花 TA的回帖

pwzhou

铁杆木虫 (正式写手)
★
tandz(金币+1):谢谢参与
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  =0.000
...
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  =0.000
...
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,
引用回帖:
Originally posted by tephoon78 at 2011-01-26 14:56:41:


您能解释一下那个例子的第6步和第7步吗?

第6步保存non-equilibrium溶剂效应，第7步的B3lyp只是计算能量的,不能像td计算那样给出发射波长,那应该怎样得到发射波长呢?


Step 7: Emission to final groun ...

赞一下(1人) 回复此楼
16楼2011-01-26 22:24:34
已阅   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 26 个回答

tephoon78

木虫 (正式写手)
★
tandz(金币+1):谢谢参与
去掉StateSpecific这个关键字,好像能通过,不知原因.可以参考前面的几步.
这个例子好像有问题

[ Last edited by tephoon78 on 2011-1-26 at 14:46 ]
赞一下(1人) 回复此楼
2楼2011-01-24 14:30:26
已阅   关注TA 给TA发消息 送TA红花 TA的回帖

tandz

木虫 (正式写手)
引用回帖:
Originally posted by tephoon78 at 2011-01-24 14:30:26:
去掉StateSpecific这个关键字,原因可以参考前面的几步.
这个例子好像有问题

谢谢帮助！我刚开始做有机分子的荧光光谱，还要考虑溶剂效应，问题多多。不知G09做荧光光谱怎么样？
赞一下 回复此楼
3楼2011-01-24 16:18:28
已阅   关注TA 给TA发消息 送TA红花 TA的回帖

tephoon78

木虫 (正式写手)
★
tandz(金币+1):谢谢参与
我也没怎么用g09算荧光,我算过的几个,有的很好,有的很差,一直没能解决,不知什么原因,现在放弃了.你自己可以尝试一下!
赞一下(1人) 回复此楼
4楼2011-01-25 09:24:00
已阅   关注TA 给TA发消息 送TA红花 TA的回帖
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
引用回帖:
Originally posted by tandz at 2011-01-24 14:18:17: 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 # B3L ...

查看全部 26 个回答
信息提示
关闭
请填处理意见
关闭