[molpro-user] Geometry optimization method

Nicholas Marshall nmarshal at hermes.ccqc.uga.edu
Mon Oct 24 17:39:49 BST 2005

Dear Molpro users,

The manual states that geometry optimizations use the Rational Function 
method by default. However, several times when running optimizations I 
have seen the line

  Quadratic Steepest Descent - Minimum Search

appear in my output. I have not set the "method" keyword at all, 
relying on the default. This seems to indicate that the program is 
using the Sun and Ruedenberg steepest-descent method (method, qsd) 
which would not be an appropriate method for this application. In the 
test case I've been looking at, setting method,rf explicitly makes the 
steepest-descent line go away. Why is it doing this?


Nicholas Marshall

relevant part of input: (the basis is just so test jobs run rapidly)


  !  method,rf;

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