TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: JakubV on April 21, 2016, 04:17:31 PM

Title: hotFCHT
Post by: JakubV on April 21, 2016, 04:17:31 PM

Hello,

I must apologize for discussing a different program here, but I would like to ask about the
hotFCHT code, mentioned on a page 222 of V6.5 manual or  page 240 of V7 manual.

Neither link works. I have found web page of prof. Berger group - http://fias.uni-frankfurt.de/~berger/group/hotFCHT/

But there is also no download link or information about how to obtain the program in question.
Do you have information about downloading the hotFCHT possibilities, please?

If the program is not accessible, I would be happy about any other program which would calculate Franck-Condon factors (preferably from the Turbomole outputs).

Thank you in advance,
Jakub

Title: Re: hotFCHT
Post by: Glxblt76 on May 03, 2016, 02:38:44 PM

Dear JakubV,

As sometimes reminder might be useful, did you try to e-mail Prof. Berger or someone of his group about this question?

Page appears to be outdated since they indicate "The new release is planned for May 31, 2012", four years ago!

Maybe they can send you stable version if you ask them?

Best regards

Title: Re: hotFCHT
Post by: Jerry on May 18, 2016, 02:09:04 PM

Hi JakubV,
I have also tried to get a copy of hotFCHT, but have been unsuccessful.  I have emailed Professor Berger multiple times and did get a single response, but no further communication about where or how to download the program.  I have been trying for over 1 year.  Perhaps Turbomole can include a copy of the program in the next release, or provide a way to actually download the program. 

Jerry

Title: Re: hotFCHT
Post by: JakubV on June 07, 2016, 02:29:36 PM

Hello Jerry,

thank you very much for the information.

Quote

and did get a single response

Can you tell me the e-mail address from which you get a response from prof. Berger, please?  Because I wasn't lucky enogh to even get a single response. I used mail address from the http://fias.uni-frankfurt.de/~berger/group one I googled and one given by one other member of prof. Berger group listed in http://fias.uni-frankfurt.de/~berger/group . But I suppose either prof. Berger works within different group now and doesn't read the previous institutions-based e-mails or doesn't have time to resolve unaccessability of HotFCHT program.

Both is fully understandable, of course, but it is sad for both us as potential users and for the HotFCHT program team (they are losing potential quotations).

I think there are two possible remedies for us now -

1. to find a contact through (searching for) the most recent publication where HotFCHT was used and contacting the authors (to ask them where they got the program)

2. to find the publication where explicite formula for Franck-Condon factors for multidimensional harmonic oscillators (displaced, normal modes rotated, different frequencies and reduced masses) is given (I know that the publication do exist and is even accessible for free, but I can't google it anymore now  :() and implementing the formula in e.g. Wolfram Mathematica (but of course, I am a bit afraid, straightforward rewritting may lead to numerical instabilities). If you will find the publication in question sooner than me, please provide the link.

JakubV

Title: Re: hotFCHT
Post by: Jerry on June 13, 2016, 07:59:22 PM

Hi JakubV,
The email address I used was: robert.berger@uni-marburg.de.  However, he has not responded to the email address for quite some time, though I tried many times.

Jerry

Title: Re: hotFCHT
Post by: vedran.ivanic on July 12, 2016, 08:36:51 AM

Hello,

I would like to ask you if somebody managed to contact or obtain hotFCHT from dr. Berger or someone from his group? I also need hotFCHT for calculation of internal conversion. Please let me know as soon as posible.

Best regards,
Vedran Ivanic

Title: Re: hotFCHT
Post by: Jerry on August 10, 2016, 01:31:12 PM

I found a wiki ebook for hotfcht that contains a manual, programmer's guide, etc.  However, the links for "how to order" and "licenses" are not active.

http://fw15003.chemie.uni-marburg.de:9090/hotfcht/doku.php?id=start

Jerry

Title: Re: hotFCHT
Post by: Arnim on August 15, 2016, 04:08:05 PM

Hi there!

There is hope for all of you interested in calculating Franck-Condon factors. In Turbomole 7.1 is a new script called 'tm2ezspec', which reads aoforce outputs from an inital and a target state and writes an XML file, that can be used as an input for ezSpectrum v3.0.
http://iopenshell.usc.edu/downloads/

Hope this makes it easier,

Arnim

Title: Re: hotFCHT
Post by: JakubV on June 28, 2017, 01:06:19 AM

Dear Arnim,

I would like to thank you. The ezSpectrum software works fine for me as well as the tm2ezspec script.

Best regards,
Jakub