Subject: CCL: added parameters on PCMODEL 4.41 (for Macintosh)

From: [email-masked] (Jacobo Cruces)
Date: Tue, 30 May 1995 22:00:38 +0200

Dear netters:

        We tried to put the Houk's parameters for transition states of
radical additions. We created the added constants file in PCMODEL format
(remember, Macintosh version). Problems appears when we split the bending
constant in secondary, tertiary and quarternary carbons. In the PCMODEL.OUT
the program says that it read correctly the new parameters file, but in the
energy terms the value of theta-zero is bad read. Other errors appear,
strange messages and all atoms appear to be moved to a square (astonishing!
;-)). When we fuse again the three bending constants into a general bending
constant, the calculation runs succesfully.

Any suggestions?

Jacobo Cruces Colado
Department of Organic Chemistry
University of Santiago de Compostela
Avda. de las Ciencias s/n
15706 SPAIN

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