PC GAMESS-related discussion club

Re: Transition metals and input files

Richard
bonarlaw@liv.ac.uk

Another way, if nobody has told you, is to use the handy include (@) form of input, which also requires you make your own external basis/ecp files - see the input preprocessing example in the readme file section.

Actually, on the subject of specifying ecps, a small query for the developers: how difficult can it be to modify the logic of the parser (or whatever it is that interprets GAMESS-US style input files) so that one only has to list ecps for the elements that require them, rather than all the atoms (and in the right order). A minor thing I know, but it would make inputs simpler for large molecules.

Richard

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