CCL: IR/Raman Spectra of Minerals

[Arindam Ganguly <arindamganguly]~[gmail.com>]

 Dear Jim,

Thank you for the response to my query. My follow up question would be, How will ORCA read the coordinates, is there any special format for the file which will have crystal lattice information? 
Sincerely,
arindam

On Thu, Sep 22, 2011 at 11:38 AM, Jim Kress ccl_nospam:kressworks.com <owner-chemistry_+_ccl.net> wrote:

Sent to CCL by: "Jim Kress" [ccl_nospam%x%kressworks.com]
I'd use ORCA

http://www.thch.uni-bonn.de/tc/orca/

Jim

> -----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com .. ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com .. ccl.net] On Behalf
> Of Arindam Ganguly arindamganguly-x-gmail.com
> Sent: Thursday, September 22, 2011 11:06 AM
> To: Kress, Jim
> Subject: CCL: IR/Raman Spectra of Minerals

>
>
> Sent to CCL by: "Arindam  Ganguly" [arindamganguly|a|http://gmail.com" target="_blank">gmail.com] Deal CCL
> Users, Good morning and hope this messages reaches you all well. Is anyone
> aware of a computaional tool to predict the IR/Raman spectra of Minerals.
>
> I came across the following Caltech Database on Minerals
http://rruff.info/
> was looking for tools to predict the IR/Raman Spectra. Thank you.
>
> Sincerely,

> ArindamTo

> recover the email address of the author of the message, please change the
> strange characters on the top line to the  ..  sign. You can also look up the
X-
> Original-From: line in the mail header.>



-= This is automatically added to each message by the mailing script =-
E-mail to subscribers: CHEMISTRY_+_ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST_+_ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

--

Arindam Ganguly, Ph.D.
Scientist III, USP
Applied Compendial Research-Spectrometry Laboratory
Phone:-816-419-1806
http://www.linkedin.com/in/arindamganguly