Subject: CCL:Summary: bencmarks on multiconfiguration methods

From: Ping Lin <[email-masked]>
Date: Mon, 17 Jan 2000 14:35:56 -0600

Dear All,

Sorry for the late summary. The original question was:

> I am looking for some benchmark information on different programs
> running multiconfiguration methods. The methods are MCSCF(CASSCF), MRCI,
> and CASPT2, etc. The programs I know include MOLCAS, MOLPRO, DALTON,
> COLUMBUS, GAMESS-US, GAMESS-UK. I want to do some calculations with
> these methods, but I do not know which one performs best.
>

Many people have expressed their interest on this subject, but not much
information is available right now.
I thank Dr. Dodi and Dr. N.O.J. Malcolm for the helpful discussion.

There is no definite answer to this question from what I received.
The benchmark here has two meanings:  the computational performances
related to the results and to the CPU time. As far as I know, MOLPRO
used internally contracted MRCI which can run much faster that other
MRCI method . The CASPT2 have been used quite often for larger systems
and seems to provide fairly good results . Form the level of theory, the
results will be better and better from MCSCF(CASSCF) -> CASPT2 -> MRCI
(internally contracted MRCI). For required CPU time, it will follow the
reversed trend.

That is all I can say now, I would appreciate any further information.

--
Ping Lin
------------------------------
Department of Chemistry,
Texas A&M University
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