[molpro-user] Geometry optimization method

[Nicholas Marshall]

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?

Thanks,

Nicholas Marshall

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

  basis=STO-3G

    rhf;printorb,1;maxiter,200;
    ccsd(t);
    optg,maxit=1;
    print,gradient=1;
  !  method,rf;