From chemistry-request@ccl.net Wed Jun 24 06:15:45 1992
Date: Wed, 24 Jun 92 09:54:48 BST
From: Chris Plant <CP5%IBM-B.RUTHERFORD.AC.UK@OHSTVMA.ACS.OHIO-STATE.EDU>
Subject: CHARMm
To: chemistry@ccl.net
Status: R

Hello,
       we are hoping to get hold of Charmm for our new Cray YMP. Can
anyone give an e-mail address or fax number for Polygen please? If
there is an outlet in the U.K. that would be even better.

Thanks in advance,
Chris Plant
Scientific Applications Support
Atlas Centre, RAL, U.K.

P.S. If all else fails, a "regular" address would do.

From chemistry-request@ccl.net Wed Jun 24 09:30:36 1992
Date: Wed, 24 Jun 92 08:30:04 -0400
From: roberto@medusa.boston.sgi.COM (Roberto Gomperts)
Subject: Re:  G90 CASSCF problems on SGI
To: smb@smb.chem.niu.EDU (Steven Bachrach)
Status: R

Hi Steven,
> cyclobutadiene given in the manual. I have recompiled G90 under Irix 4.0.1
> and FTN 3.4.1. The job just dies, leaving no error message. I have also

Did you use the "new" makefile for gaussian 90 meant for the 4.0.x systems
or did you just use the original makefile for 3.3.x OS'ses?
If you did not use the new makefile you might want to contact Gaussian Inc
to obtain it. Also, I am aware of other problems with early revisions of
Gaussian 90 in CASSCF jobs. I double checked G90 rev J with the 4.0.1
OS and makefiles and everything runs fine on my site.

I hope this helps,
				-- Roberto
				f


						Roberto Gomperts
						roberto@sgi.com
						phone: (508) 562 4800
						Fax:   (508) 562 4755





From chemistry-request@ccl.net Wed Jun 24 14:51:55 1992
Date: Wed, 24 Jun 92 16:26:57 BST
From: Chris Plant <CP5%IBM-B.RUTHERFORD.AC.UK@OHSTVMA.ACS.OHIO-STATE.EDU>
Subject: charmm
To: chemistry@ccl.net
Status: R

Thanks to those who responded with addresses for Polygen. I have contacted
the U.K. office and found out the necessary information.

Regards,
Chris Plant
Scientific Applications Support
Atlas Centre, RAL, U.K.

From chemistry-request@ccl.net Wed Jun 24 15:44:53 1992
Date: Wed, 24 Jun 92 11:49:41 MDT
From: hogue@sdisu1.den.mmc.COM (Pat Hogue)
Subject: Coordinates for Bravais lattice
To: CHEMISTRY@ccl.net
Status: R

Dear Netters:

     Has anyone come accross a table of generic coordinated for Bravais 
crystal types in a format applicable as input to e.g., CNDO (or MOPAC)?  I hope
the answer is yes, all one has to do is adjust for actual lattice constants.

					Thanks, Pat Hogue
						(303) 971-3369