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Re^3: Weight of the reference in the XMCQDPT2 WF

Alex Granovsky
gran@classic.chem.msu.su


Dear Evgeniy,

with version 2015‐08‐31 manual, the page No is 159.

Kind regards,
Alex  





On Fri Dec 4 '15 1:00pm, GrEv wrote
-----------------------------------
>Dear Alex,

>Thank you for your reply. Could you please give the number of pages
>in the manual devoted to the quality of the wf you mentioned.
>Many thanks!

>Best regards,
>Evgeniy

>On Thu Dec 3 '15 9:58pm, Alex Granovsky wrote
>---------------------------------------------
>>Dear Evgeniy,

>>It is impossible at moment to compute the weight directly but there
>>are several useful hints described in the manual that help to judge
>>on the wf quality.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>On Mon Nov 30 '15 6:00pm, GrEv wrote
>>------------------------------------
>>>Dear All,

>>>I wonder if it is possible to calculate (and output) the weight of the reference CAS space in the XMCQDPT2 wavefunction? Thanks!

>>>Best regards,
>>>Evgeniy

[ This message was edited on Fri Dec 4 '15 at 9:15pm by the author ]


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