From chemistry-request(+ at +)ccl.net Mon Sep  9 12:48:11 1991
Received: by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15)
	id AA10095; Mon, 9 Sep 91 12:37:39 -0400
Received: from xhmeia.caltech.edu by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15)
	id AA10087; Mon, 9 Sep 91 12:37:31 -0400
Date:    Mon, 9 Sep 91 09:38:51 PDT
From: cgorman;at;XHMEIA.Caltech.Edu (SHIP O' SHRIMP)
Message-Id: <910909093851.b2f:~at~:XHMEIA.Caltech.Edu>
Subject: Question about MOPAC v5.0
To: chemistry _-at-_)ccl.net
X-St-Vmsmail-To: ST%"CHEMISTRY[ AT ]ccl.net"
Sender: chemistry-request.,at,.ccl.net
Errors-To: owner-chemistry -x- at -x- ccl.net
Precedence: bulk
Status: R

  I am trying to get MOPAC v 5.0 (QCPE #455) to perform some geometry
  optimizations and hyperpolarizability calculations (using the
  POLAR keyword) on some systems containing sulfur using the
  AM1 Hamiltonian.  The manual claims that AM1 is parametrized
  for sulfur (p. 3-3), but, when the program runs, I am told
  that only MNDO parameters are available, that it is dangerous
  to mix parameters, but that I can specify "PARASOK" and
  run the calculation anyway.  The manual (also on p. 3-3)
  does mention that if one wants to use Si or P with AM1,
  one will get this message, but sulfur is supposed to be legal.
  
  I hope I am not missing something obvious and bothering the
  list, but comments, fixes, etc. are requested.  I
  am glad to summarize responses if there are any.
  
  Please respond to cgorman ^at^ xhmeia.caltech.edu or
  cgorman-: at :-citchem.bitnet.  Thanks
  
  Chris Gorman