Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

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.