finite-difference frequencies

Peter Knowles P.J.Knowles at
Thu May 10 09:17:47 BST 2001

We decided in the end to make patch 2000.1.dft_grad_sym, which you can
now apply to fix the problem.

Peter Knowles wrote at 20:52 on 9 May 2001:
 > This bug (if you really care,
 > was recently
 > fixed in the development version of the code, but we haven't also made
 > a patch for 2000.1 since we hope that 2000.1 will be history soon. If
 > you vote that you would like the fix now, we'll make the patch.
 > Peter
 > Charles Doubleday wrote at 15:09 on 9 May 2001:
 >  > Molpro apparently has a bug in its finite-difference frequency code.
 >  > The Molpro 2000.1 manual lists the following example in which the input
 >  > file produces an output file h2o_freqdft.out.

Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.

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