Subject: Analytic energy 2nd deriv. in the presence of ECP - the answer

From: Mingzuo Shen <[email-masked]>
Date: Sat, 10 Oct 92 10:51:24 EDT

Hi all,

    In case anyone else is interested (I have one request for 
information): the analytic energy second derivative technique in the
presence of ECP has been coded in the program system GRADSCF,
which is known to run on the Cray family of computers.

    Contact information:

	Dr. Andrew Komornicki
 	[email-masked];
	Polyatomics Research Institute
	415-964-4013

    Literature:

	@article{breidung88,
        	author  = {J. Breidung and W. Thiel and A. Komornicki},
	        title   = {Analytical second derivatives for effective core potentials},
        	journal = {Chem. Phys. Lett.},
	        year    = {1988},
	        volume  = {153},
	        pages   = {76-81},
	}

    Thanks to the following quantum chemists for answering my inquiry:

	[email-masked] (Jan Jensen)
	[email-masked] (Mike Schmidt)
	[email-masked] (George Fitzgerald)

    Mingzuo Shen