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Re^3: Proposals for updating the manual

Richard
bonarlaw@liv.ac.uk

I don't know about gamess-us, but one thing you can try is running a similar job in Firefly with and without the G-H term (reducing lmax by 1 in the latter case). If the differences are small enough, then it might be alright to just use the ECP without the G-H term in gamess-us.

Richard


On Fri Jan 8 '10 9:02pm, sanya wrote
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>Did I get it right that H-ECPs will work automatically in the next versions of Firefly? Great!
>By the way, what is the situation with H-ECPs in GAMESS-US? I couldn't find anything from the manual...

>>The reason why this was not properly documented (and why the use
>>of H-ECPs was not made the fully automatic procedure without the
>>need of any $ecpinp input) is that this code was considered as a
>>beta-quality code. However, it works fine and thus, it will be
>>transparently integrated into generic ECP code in the next minor
>>update to Firefly.

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