From owner-chemistry@ccl.net Tue May 21 10:08:01 2019
From: "Jorge Iulek iulek^_^uepg.br" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: electronic circular dichroism
Message-Id: <-53746-190521095536-11744-qFv0TIJHhIxwjjZSkARjOA#,#server.ccl.net>
X-Original-From: Jorge Iulek <iulek.:.uepg.br>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8; format=flowed
Date: Tue, 21 May 2019 10:55:10 -0300
MIME-Version: 1.0


Sent to CCL by: Jorge Iulek [iulek-,-uepg.br]
Tian and Andre have pointed links, programs  and literature that I will 
go through now. Many thanks. Any other new suggestion will also be 
appreciated.


Jorge


> --------------------------
> On 18 May 2019, at 15:11, Jorge Iulek iulek/./uepg.br <owner-chemistry . ccl.net> wrote:
>
>
> Sent to CCL by: Jorge Iulek [iulek() uepg.br]
> Dear all,
>
>      I have been using gamess-us for a number of qm calculations. Now, I should get ecd (electronic circular dichroism) spectra for some enantiomers. It could be nice if there could be a straight procedure to get results from the qm program and draw a spectrum, preferably able to compare with the experimental one. I look around the internet for tutorials, but could not find. Might someone point me to a tutorial on this, (very much) preferably with free (academic) programs, to get these spectra?
>
>      Thank you,
>
>
> Jorge
>