[molpro-user] Mp4 energies

[Kirk Peterson]

Dear Lorenzo,

looks like some typos in the output.  By adding up some of the contributions, it's clear that the last two lines of your output below
correspond to the total energies for MP4(SDQ) and MP4(SDTQ), respectively.  There is no such thing as MP4(SDTQ(T).

regards,

Kirk

On Mar 10, 2011, at 10:52 AM, Lorenzo Lodi wrote:

> I would like to understand the difference between MP4(SDTQ) and 
> MP4(SDTQ(T)) energies. I couldn't find any information about it in the 
> manual.
> 
> For example, consider the following super-minimal input:
> geometry = { Ne }
> basis=cc-pVDZ
> {RHF}
> {MP4}
> 
> I get:
> Reference energy                   -128.488775551740
> MP4(SDQ) singlet pair energy         -0.116731030994
> MP4(SDQ) triplet pair energy         -0.072089939641
> 
> MP4(SDQ) correlation energy          -0.189092580027
> Triples (T) contribution             -0.001182379164
> Total correlation energy             -0.190274959190
> 
> MP4(SDTQ) total energy             -128.677868131767
> !MP4(SDTQ(T) total energy          -128.679050510931
> 
> Which value should be more accurate, SDTQ or SDTQ(T)? (I suspect the latter)
> 
> Thank you.
> 
> Lorenzo
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