Author Topic: excited state structure optimization using jobex with statpt  (Read 7364 times)

someseesee

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excited state structure optimization using jobex with statpt
« on: January 22, 2007, 07:04:29 am »
Hello,
     I encounter some problem in excited state sturcture optimization.  Using the  jobex with statpt option in internal coordinate , it is brokendown when the first step dscf and egrad is finished.  If any advice is given after your reading, I am very appreciate.

Best regards.


turbomaster

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Re: excited state structure optimization using jobex with statpt
« Reply #1 on: January 22, 2007, 12:41:42 pm »
Hello,

More input is needed  ???
1. What TM version do you use?
2. Is there any error message from Statpt?
3. Are you sure that you use dscf and then egrad? You should use
    escf ...
4. Does Statpt work when you run just normal optimization (dscf/grad)?

someseesee

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Re: excited state structure optimization using jobex with statpt
« Reply #2 on: January 23, 2007, 08:25:17 am »
Hello,

More input is needed  ???
1. What TM version do you use?
2. Is there any error message from Statpt?
3. Are you sure that you use dscf and then egrad? You should use
    escf ...
4. Does Statpt work when you run just normal optimization (dscf/grad)?

Thank for your attention.
1. the version 5.7.1 TM was uesd to do these work.
2. I am sorry for that I can't obtain any error hints now.  After that I use the Cartesian coordinate to optimize the excited state structure. I may be post the error message in the future .
3. I am sure I use dscf and egrad. Because I use the program for the excited state optimization.
4. The jobex with statpt is very speed and perfect for the ground state sturcture optimization. As you mentioned above, the dscf and grad module are invoked.

turbomaster

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Re: excited state structure optimization using jobex with statpt
« Reply #3 on: January 23, 2007, 09:55:11 pm »
Hello,

Its hard to say what went wrong without knowing the error message (if there was any). The 5.7.1 TM version was the first version with the Statpt module and its possible that there were still some problems with it. Statpt got better in later versions, 5.8 and finally 5.9. Try it if you have access to the newer versions.   

someseesee

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Re: excited state structure optimization using jobex with statpt
« Reply #4 on: January 24, 2007, 02:32:39 am »
Hello,
Thank you very much.
The error my be caused by my improper input in control file. Because it was normal when I was try it again yesterday.