[molpro-user] digits

[Michael Marshall]

Try this example (can adjust "show" to print more digits):

{rhf;WF,10}
e_scf=energy
mp2
e_mp2=energy
ccsd(t)
e_ccsd=energc
e_ccsdt=energy
optg

show[6,6f22.15],e_scf
show[6,6f22.15],e_mp2
show[6,6f22.15],e_ccsd
show[6,6f22.15],e_ccsdt

results:

 E_SCF / AU             =       -56.564225231555625
 E_MP2 / AU             =       -56.794530791787700
 E_CCSD / AU            =       -56.811156771836572
 E_CCSDT / AU           =       -56.818016091779512


On Fri, Feb 26, 2010 at 7:00 AM, Yulia Kalugina <amora at list.ru> wrote:

> Hello,
>
> In the output I have:
>
>        CCSD(T)         MP4             MP3             MP2             HF
>            CCSD(T)         MP4             MP3
>   -156.87785729   -156.87704154   -156.84253318   -156.80033054
> -156.10938002   -156.87782664   -156.87700602   -156.84250655
>
>  **********************************************************************************************************************************
>  Variable memory released
>
> But I want to print more digits for the energy. Does anyone known the
> keyword for this?
>
> Thank you in advance,
> Best regards, Yulia
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>
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