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Thomas
thomaspijper@hotmail.com

I think I get it now. Again, thank you very much for your comments. You've been very helpful.


Kind regards,
Thom





On Mon Oct 25 '10 12:37pm, Alex Granovsky wrote
-----------------------------------------------
>Dear Thomas,

>it seems I need to make some comments once more.

>These sections are for zero-order QDPT states and densities.
>More precisely, energies, densities, natural orbitals and all
>computed properties are for intermixed CASCI states. The mixing
>coefficient are defined by the the eigenvectors of the effective
>Hamiltonian, which are printed in the output section. Note, the outer
>space projection is not included at present, so these are exactly
>the same CI states that are printed as second-order states:

> *** EIGENVECTORS ***
> FIRST ORDER
>snip - these are CASCI eigenvectors
> SECOND ORDER
>snip - these are intermixed CASCI eigenvectors
> EIGENVECTORS OF THE EFFECTIVE HAMILTONIAN
>snip - here you can find mixing coefficients
>(the components of eigenvectors of Heff).

>Regards,
>Alex Granovsky
>
>
>>Second question: the output also contained 10 sections called "Properties for the zero-order QDPT density". Here's one of them:

>>WAVEFUNCTION NORMALIZATION = 1.0000000000

>>ONE ELECTRON ENERGY = -4703.5993126161
>>TWO ELECTRON ENERGY = 1914.3537631053
>>NUCLEAR REPULSION ENERGY = 1423.7688450077
>>------------------
>>TOTAL ENERGY = -1365.4767045030

>>ELECTRON-ELECTRON POTENTIAL ENERGY = 1914.3537631053
>>NUCLEUS-ELECTRON POTENTIAL ENERGY = -6062.3804478862
>>NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1423.7688450077
>>------------------
>>TOTAL POTENTIAL ENERGY = -2724.2578397731
>>TOTAL KINETIC ENERGY = 1358.7811352701
>>VIRIAL RATIO (V/T) = 2.0049276289
>>
>>
>>What exactly are these energies? They seem to be CASSCF energies, but they don't match those in the "*** MC-QDPT2 ENERGIES ***" section above.

>