PC GAMESS-related discussion club

Re^3: Spin components of E(2) in MP2 calculation?

Alex Granovsky
gran@classic.chem.msu.su

Well, this is certainly not the fastest way how to get them but it seems it's the only possibility at moment.

Best regards,
Alex


On Sat Dec 23 '06, Dong Xu wrote
--------------------------------
>Thannks! So, I just need to perform a single point MP3 energy calculation on the MP2 optimized geometry if I want to get the spin components of E(2). Correct?
>
>
>On Thu Dec 21 '06, Alex Granovsky wrote
>---------------------------------------
>>Hi,

>>they are not calculated separately by MP2 code so you cannot get them using any currently programmed MP2 method. Ironically, MP3 code prints out singlet and triplet pairs contributions to E(2), which are directly related with contributions you are asking for.

>>Best regards,
>>Alex
>>
>>
>>On Wed Dec 20 '06, Dong Xu wrote
>>--------------------------------
>>>Hi, I was wondering if there a way to output the alpha-alpha, alpha-beta, beta-beta Spin contributions to the correlation energy E(2)?

>>>Thanks!

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