Subject: about calculating frequency in Dmol3

From: wangyanemail <[email-masked]>
Date: Sun, 25 Nov 2001 21:24:27 +0800

Dear CCLers  :
 I have a question about calculating frequency  in Dmol3. Now ,when I calculate  vibrate frequency of a model  ,it always calculate all frequency mode .   But I am only interested in a special frequency mode . how should I do . Thanks in advance.

            wangyanemail
            [email-masked]

Date: Sun, 25 Nov 2001 22:05:48 -0500
From: LINDA PRENGAMAN <[email-masked]>
Organization: @Home Network Member
To: [email-masked]
Subject: Computational Chemistry as a career

Hi,

I am a senior in high school and I am writing a research paper on
potential career for myself after college. I chose computational
chemistry. I would like to ask you a few questions. I promise that I
will summarize results on the CCL and if my report comes out OK, I will
post this also.

The questions are:

1) What is a normal work day for you? How much time do you spend doing 
major computations?  Do you ever actually write computer programs for 
use by other chemists?  Do you spend a lot of time looking at  computer
graphics of molecules and things? How much time do you spend  searching
the Web to see what other computational chemists are doing?  How much
time do you spend reading and reseaching? What else you   typically do?

2) There are now probably many specialties in Computational Chemistry...
 I know that there are the people who do quantum calculations on small 
molecules and molecular dynamics of big molecules. There are people  
who look for relationships between the structure and function. There 
are people who study topology of molecules. There are people who do  
cheminformatics. And people who fold polymers...probably dozens of  
other specialties. Can you tell me what you do? What your specialty   is
called and how you would define/describe it? Why it is important?

3) What is the future of computational chemistry... Some say that 
 Computational Chemistry is and always WILL BE the science of the
 future (i.e., the jobs will be coming for the future generations
 of computational chemists, but not the current generation). What
 do you think? Is computational chemistry mainstream, or is it still
 something not truly useful? Can you tell me how your
 specialty compares to other CompChem specialties? Do you have to
 change jobs often? Is your position stable? Appreciated? Needed?
 How much they pay you? How old are you? How many years since     
college? Are you managing other people or working alone? Are you in  
the industry or academia. What type of experimental chemists do you  
interact with?

Now... I promise that I will keep your identity in strict confidence
andwill not publish your e-mail addresses or names or
companies/universities you work for. So please be direct and frank. I
will not publish anything which would make it possible to identify you,
and change irrelevant details so it is impossible to trace the identity
of respondents. Once I am done, I will publish my report (I will ask my
teacher to make sure I do not share something proprietary or something
which would compromise your identity). While it can be an exciting
project for me, I hope that the result may be also very useful for you.

Thank you in advance:

Linda M Prengman		
Home Address:		
124 Brairwood Drive
Monongahela, PA 15063
Phone: (724) 258-7298 call between 5 and 9 PM EST
Email: [email-masked]

School Address:
Ringgold High School
1 Ram Drive
Monongahela, PA 15063