Phosphorescent emission of Pt complex

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cozch
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Phosphorescent emission of Pt complex

Post by cozch » 17 Mar 2018, 04:20

Hi everyone,
I am running Dalton2017 for the Phosphorescent emission of Pt complex. Because Dalton can not run the ECP basis sets, so I using ECPHOS. But when I check the out file, there is only one emission wavelength and one Oscillator strength. So i am wondering where is wrong in my dal file.
the attachments are the dal mol and out file.
many thanks
Attachments
dal.dal
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dal.out
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kennethruud
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Re: Phosphorescent emission of Pt complex

Post by kennethruud » 17 Mar 2018, 14:20

Increase .ROOTS to the number of excited states you want to calculate.


Kenneth
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cozch
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Last name(s): zhang
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Re: Phosphorescent emission of Pt complex

Post by cozch » 20 Mar 2018, 09:16

Thank you, It works now!
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cozch
Posts: 4
Joined: 15 Mar 2018, 09:03
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Country: China

Re: Phosphorescent emission of Pt complex

Post by cozch » 20 Mar 2018, 10:27

Thank you, It works now!
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