Hi Eike,
That's a lovely bug. Well spotted.
Basically, CASINO knows that f Gaussians were introduced in CRYSTAL2003; before that only s, sp, p, d were available. So the test in the code reads:
Code: Select all
if(trim(adjustl(code))=='CRYSTAL2003')then
Of course, that should read 'if CRYSTAL2003 *or later*' and we forgot to update the test when CRYSTAL2006 and CRYSTAL2009 were released. In ten years you're the first person to notice this!
So I've made the change in the current_beta version of CASINO available from the website. If you want to make the change manually yourself, search for the word CRYSTAL2003 in CASINO/src/gaussians.f90 in the developer version (renamed CASINO/src/AAU.f90 in the standard version). Replace the above line with:
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if(trim(adjustl(code))=='CRYSTAL2003'.or.trim(adjustl(code))=='CRYSTAL2006'&
&.or.trim(adjustl(code))=='CRYSTAL2009')then
Sorry about that!
Mike