Hi all,
I am a casual user of NWChem, excuse me for my questions
In output of nwchem I get
Non-variational initial energy
------------------------------
Total energy = -18741.839624
1-e energy = -27215.363774
2-e energy = 7860.022803
HOMO = 0.048963
LUMO = 0.048963
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning - the HOMO and LUMO are degenerate and you are using symmetry.
This can lead to non-variational energies and poor convergence.
Modify the initial guess, or use an open-shell wavefunction, or turn
off symmetry.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
My questions are:
1. this value of homo-lumo is really the final value (I'm confused by the initial word)
2. In table below first row from gaussian (lanl2dz) second row from nwchem (zora/sarc-zora) e final row from dirac12 (dyall.v2z).
Au 0,33 0,32 0,36
Au2 0,33 0,25 0,28
Au3 0,32 0,19 0,30
Au4 0,29 0,18 0,22
Au5 0,30 0,12 0,24
what happens that the values ??differ so much with increasing number of carbon atoms,
gaussian and dirac are close...
3. I worry about the same Warnning above the total energy being similar to other simulations?
thanks
Prof. Phd. André Luiz Fassone Canova
|