Phosphorescent emission of Pt complex

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)
Post Reply
cozch
Posts: 4
Joined: 15 Mar 2018, 09:03
First name(s): cong
Last name(s): zhang
Affiliation: iamczhang@163.com
Country: China

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
(840 Bytes) Downloaded 105 times
dal.out
(168.93 KiB) Downloaded 92 times
Top
kennethruud
Posts: 253
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

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
Top
cozch
Posts: 4
Joined: 15 Mar 2018, 09:03
First name(s): cong
Last name(s): zhang
Affiliation: iamczhang@163.com
Country: China

Re: Phosphorescent emission of Pt complex

Post by cozch » 20 Mar 2018, 09:16

Thank you, It works now!
Top
cozch
Posts: 4
Joined: 15 Mar 2018, 09:03
First name(s): cong
Last name(s): zhang
Affiliation: iamczhang@163.com
Country: China

Re: Phosphorescent emission of Pt complex

Post by cozch » 20 Mar 2018, 10:27

Thank you, It works now!
Top
Post Reply

Return to “Running Dalton”

Who is online

Users browsing this forum: No registered users and 10 guests