PC GAMESS-related discussion club

Re^2: NMR GIAO Method

Adam Sykes
adam.sykes@liv.ac.uk

OK.  That makes sense.  I will have to think again about NMR simulation.

Thank you,

Adam Sykes

On Sat Sep 22 '07, Alex Granovsky wrote
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>Hi,

>PC GAMESS does not support NMR calculations at present nor we are planning to implement this feature in the near future. The GAMESS' (US) implementation of GIAO is extremely inefficient so that adding support of NMR calculations to PC GAMESS would require development of the  completely new code from the scratch.

>Best regards,
>Alex Granovsky
>
>
>
>
>On Sat Sep 22 '07, Adam Sykes wrote
>-----------------------------------
>>I can't find any information about PC GAMESS support for NMR calculations based on the GIAO method.  This is supported in GAMESS US and I was wondering whether, PC GAMESS can run these calculations or if there was any plans to add this capability in the near future?

>>Adam Sykes

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