How to generate TPA spectra?

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varuniitr
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How to generate TPA spectra?

Post by varuniitr » 14 Sep 2015, 10:45

Dear All,
I have done TPA calculations for first 30 states. Is it possible to generate TPA spectra from output file of DALTON? If not, then how can we do it by own code? any references? How to startup this whole setup? Thanks in advance.

lyzhao
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Re: How to generate TPA spectra?

Post by lyzhao » 14 Sep 2015, 11:07

Before doing this, please try to know what the TPA spectrum is.
Then you will find that the Dalton has provided all things you want at the end of the output file.
Notes: there are many threads about TPA calculation in this forum.
Bests
Lan

varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Re: How to generate TPA spectra?

Post by varuniitr » 14 Sep 2015, 11:24

I mean to say how to do gaussian or lorenzian fitting of data?

lyzhao
Posts: 74
Joined: 11 Nov 2013, 00:36
First name(s): Youzhao
Last name(s): Lan
Affiliation: Institute of Physical Chemistry
Country: China

Re: How to generate TPA spectra?

Post by lyzhao » 15 Sep 2015, 00:40

As I know, dalton cannot do this.
The expressions for gaussian or lorenzian fitting are simple. You can refer to the source code for fitting OPA, for example, Multiwfn source code.

Lan

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