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Alex Granovsky
gran@classic.chem.msu.su

>When I obtain in FF data for the wfn file by standard way (runtyp=prop, aimpac=t, $Vec for optimize geometry in RHF etc – see attached file in my previous post) then I see in wfn part of punch  "ORB. ENERGY =   0.00000000". For such wfn file total energy of all Bader' atoms in sum file is equal to half of FF' energy of molecule (approximately).

The runtyp=prop run does not actually perform any calculations.
It reads in MOs given in $vec group, and constructs HF-type
density matrix using these orbitals. This is enough to compute
any one-electron property, as well as to write data for AIMALL, etc...

However, the orbital energies cannot be recovered without
performing at least one real SCF cycle using converged orbitals.
This is why there is no data on orbital energies and they are
printed as zeros. These zeros are just placeholders as the
value of orbital energy is required by the format of wfn file.

Hope this helps.

Regards,
Alex




>If I run in FF input with runtyp=energy for optimize geometry ( aimpac=t, without $Vec) then in wfn part of  FF' punch the "ORB. ENERGY" is not equal zero. With such wfn file total energy of Bader' atoms are close to FF' RHF energy of molecule.
>     What you think about this difference?

>-------------------------------------------------------------
>On Wed May 12 '10 11:00am, Vyacheslav wrote
>-------------------------------------------
>>Hi,
>>I've run my wfn file in AIMALL but information obtained in the sum file is incomplete: the table with energies and charges of atoms are absent.
>>Comparing my wfn file with the test files available in AIMALL, I see the basic difference that all orbital energies in my wfn file are equal to zero (ORB. ENERGY = 0.00000000). Also, at the end of the wfn file there is no some information which is in the test wfn files.

>>Examples of my and Aimall' wfn files and my input with RUNTYP=prop option are attached. Please, look them. Optimization is made in simple RHF calculation.
>>What do I do improperly?
>>Thanks!

>>P.S. Small basis set is used for test only.
>>