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

GrEv
grevgen13@gmail.com


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

Best regards,
Evgeniy


On Tue Apr 25 '17 4:02pm, Alex Granovsky wrote
----------------------------------------------
>Hello,

>If programmed for particular method, fastints can be used both
>with inttyp=hondo and with inttyp=pople. In this situation, the
>semantics of inttyp=hondo option with fastints turned on assumes
>merely a bit more precise evaluation of two-electron integrals of
>some types as compared inttyp=pople. Normally this does not affect
>results of fastints-based computations. Nonetheless, use of
>inttyp=hondo option is still important because some old parts of
>Firefly does not presently use/was not yet programmed to use fastints.

>Setting inttyp=hondo guarantees consistent results regardless of
>particular implementation of 2e-integral code.

>Kind regards,
>Alex Granovsky
>
>
>
>
>
>On Tue Apr 25 '17 2:23pm, GrEv wrote
>------------------------------------
>>Hello,
>
>
>>Another general question, is 'fastints' still used (on) for inttyp=hondo? This is somehow unclear from the manual.

>>Thanks!

>>Best regards,
>>Evgeniy


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