From owner-chemistry@ccl.net Mon Apr 10 01:52:00 2017
From: "Bella Antony Paulraj bella.gaussian|,|gmail.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: how to calculate excited singlet and triplet state energy by gaussian
Message-Id: <-52736-170410013832-3106-+Ez6V/itBiRNG+p2KmwIHg=server.ccl.net>
X-Original-From: "Bella Antony Paulraj" <bella.gaussian{}gmail.com>
Date: Mon, 10 Apr 2017 01:38:31 -0400


Sent to CCL by: "Bella Antony Paulraj" [bella.gaussian\a/gmail.com]
Hi,

I am a beginner in gaussian.

I need to calculate the energy difference between the excited singlet and 
triplet states of an aromatic system.

So please can anyone explain how to calculate the energy of the excited 
singlet state and excited triplet state of an aromatic system through 
DFT/TDDFT in gaussian.

Thanks in advance

Bella.


From owner-chemistry@ccl.net Mon Apr 10 06:31:01 2017
From: "adon cumi adonmage],[gmail.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL:G: how to calculate excited singlet and triplet state energy by gaussian
Message-Id: <-52737-170410062625-29118-PZCmC7eKmbN/Ji2wnpuKBQ^^^server.ccl.net>
X-Original-From: adon cumi <adonmage]_[gmail.com>
Content-Type: text/plain; charset=UTF-8
Date: Mon, 10 Apr 2017 12:26:19 +0200
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Sent to CCL by: adon cumi [adonmage*gmail.com]
this can help

https://www.researchgate.net/post/How_to_calculate_the_energy_difference_between_lowest_singlet_excitedS1_lowest_triplet_energyT1_by_using_Gaussian_DFT_TDFT_study2

cheers,

2017-04-10 7:38 UTC+02:00, Bella Antony Paulraj
bella.gaussian|,|gmail.com <owner-chemistry[A]ccl.net>:
>
> Sent to CCL by: "Bella Antony Paulraj" [bella.gaussian\a/gmail.com]
> Hi,
>
> I am a beginner in gaussian.
>
> I need to calculate the energy difference between the excited singlet and
> triplet states of an aromatic system.
>
> So please can anyone explain how to calculate the energy of the excited
> singlet state and excited triplet state of an aromatic system through
> DFT/TDDFT in gaussian.
>
> Thanks in advance
>
> Bella.>
>
>