Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^3: Some general questions on CP-MCSCF and options related to computing 2e-integrals

Alex Granovsky
gran@classic.chem.msu.su


Dear Evgeniy,

please find my answers below.

Kind regards,
Alex Granovsky


On Tue Apr 25 '17 4:19pm, GrEv wrote
------------------------------------
>Dear Alex,

>Thanks for your detailed answer. I actually was wondering regarding the
>efficiency in the case of fastints=.t. and inttyp=hondo, in particular, how much
>faster it is compared to gamess-us inttyp=hondo

For many reasons I did not test the performance of Firefly vs.
performance of GAMESS (US) for about ten years or so.
Sorry I do not know the answer to your question.

I'd like to point out that fastints is not just a fast 2-e integral
computation package but is also a specific interface to this package
allowing very efficient implementation of many computational methods.


> and how much slower it is
>compared to ff fastints=.t. and inttyp=pople.

The difference in performance is about 0.1% or so.


>Best regards,
>Evgeniy


[ Previous ] [ Next ] [ Index ]           Sat Apr 29 '17 2:29am
[ Reply ] [ Edit ] [ Delete ]           This message read 194 times