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

Alex Granovsky
gran@classic.chem.msu.su


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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