From chemistry-request@ccl.net Fri May 22 04:19:07 1992
Date: Fri, 22 May 92 07:03:41 CET
From: FRENKING%DMRHRZ11.BITNET@vm.gmd.de
To: chemistry@ccl.net
Status: RO

Dear Netters,
     is  there  anyone  who  has  experience  with   MM3 
calculations    of   conformational    populations   for
hydrocarbons   including   the  effect   of   zero-point 
energies?  MM3  is capable  of  calculating  vibrational 
frequencies,  but  there is nothing  in  the  literature 
except  Allingers  original  papers. Also,  is  there  a 
package  available which has a graphical input mode  and 
which  includes the MM3 force field? Any information  is 
appreciated.
          Gernot Frenking
          frenking@dmrhrz11.bitnet

From chemistry-request@ccl.net Fri May 22 08:28:40 1992
Date: Fri, 22 May 92 21:38:16 EST
From: CM_BI@VAXA.ocs.mq.edu.AU
Subject: quantum chemistry computation
To: chemistry@ccl.net
Status: RO

Dear Friends,
     If you know any useful programs for basic quantum chemistry computation,
which I could obtain through the anonymous FTP, could you please tell me the
site?
     Thank you in advance.

Regards,

Yizhong Bi

P.S. My email address is  cm_bi@vaxa.ocs.mq.edu.au

From chemistry-request@ccl.net Fri May 22 16:27:09 1992
Date: Fri, 22 May 92 12:26:34 MDT
From: hogue@sdisu1.den.mmc.COM (Pat Hogue)
Subject: GAMESS and GEOMOS
To: CHEMISTRY@ccl.net
Status: R

Hello Netters:
    
     Has anyone out there run GEOMOS? I have a copy but can't get past the first few commands in the example data.  I also have a copy of GAMESS that will not compile- anyone experienced with this problem? 

     I am eager to see if I can predict the reactivity of perfluoropolyether oil absorbed onto transition metal powders, their oxides and selected ceramic powders.  During DSC scans I observed reactivities that ranges from none (for boron nitide, silicon carbide and Cr metal) through intermediate (e.g., AlN, SiC, MoO3) to very reactive (i.e., low onset temperature e.g., Fe2O3, FeCl3). 

				Thank you,
				Pat Hogue, graduate student
				Colorado School of Mines
				Materials Engineer: Martin Marietta