finite-difference frequencies

[Peter Knowles]

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,
 > http://www.tc.bham.ac.uk/bugzilla/show_bug.cgi?id=48) 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 h2o_freqdft.com produces an output file h2o_freqdft.out.

-- 
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.
WWW http://www.tc.bham.ac.uk/~peterk/