From chemistry-request@ccl.net Thu May 30 08:55:26 1991
Date:     Thu, 30 MAY 91 12:20:28 GMT
From: EA_MOORE%VAX.ACS.OPEN.AC.UK@OHSTVMA.ACS.OHIO-STATE.EDU
To: chemistry@ccl.net
Subject:  nmr shielding tensors
Status: R

Thank you for your replies.
1.RPAC As far as I know there is nothing wrong with it, but the
QCPE version which we have (8.2) needed translating to run on
VAX and this is proving difficult.I have applied for time on the
ULCC Cray, which has Gaussian90, but I would also like my own
set up for small molecules here.
2.I have contacted Prof. Chesnut, but his program is not available
at the moment.
3. I will look into the other suggestions.
   Elaine A. Moore

From chemistry-request@ccl.net Thu May 30 18:22:17 1991
Date:     Thu, 30 May 91 17:21:03 EDT
From: "Dr./CPT Christopher J. Cramer" <cjcramer@crdec2.apgea.army.mil>
To: chemistry%ccl.net@BRL.MIL
Subject:  Theoretical prediction of zero-field splittings
Status: R

Dear colleagues,

   Does anyone know of a routine (or set of routines) which will calculate ESR
zero-field splitting parameters from a triplet wavefunction? Preferably with
the ability to use AMPAC, MOPAC or Gaussian## wavefunctions. Leading literature
references would be appreciated nearly as much as code. Thanks!

Reply to:

cjcramer@crdec.apgea.army.mil

or

df37@umail.umd.edu

or 

mf12131@sc.msc.edu

(lots of choices . . . )

C. J. Cramer