From R29CLOSE@ETSU.EAST-TENN-ST.EDU Sun May 14 11:36:24 1995 Received: from phem3 for R29CLOSE@ETSU.EAST-TENN-ST.EDU by www.ccl.net (8.6.10/930601.1506) id LAA01169; Sun, 14 May 1995 11:34:18 -0400 From: Received: from ETSU.EAST-TENN-ST.EDU (MAILER@ETSU) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HQHPQUEWHS999ZTI@phem3.acs.ohio-state.edu>; Sun, 14 May 1995 11:34:03 EDT Received: from ETSU.EAST-TENN-ST.EDU (NJE origin R29CLOSE@ETSU) by ETSU.EAST-TENN-ST.EDU (LMail V1.2a/1.8a) with BSMTP id 3665; Sun, 14 May 1995 11:33:36 -0400 Date: Sun, 14 May 1995 11:27:07 -0400 (EDT) Subject: MOPAC HYPERFINE? To: chemistry@ccl.net Message-id: <01HQHPQUEWHU999ZTI@phem3.acs.ohio-state.edu> Organization: East Tennessee State University Content-transfer-encoding: 7BIT Dear Netters: The MOPAC93 manual lists the keyword HYPERFINE and says "Hyperfine coupling constants to be calculated". I am interested in doing this, but can't get any output. I believe I have properly specified the free radical I am interested in. If I use the ESR keyword I do get a printout of unpaired spin densities. So I know I have an open- shell. Does anyone have any hints on using HYPERFINE? The manual makes no other reference to hyperfine coupling constants. Does any- one know what subroutine is called to do these calculations? Are they just based on McConnell's relation? Regards, Dave Close.