incompatibility of orbeta and velocity

[Prasanta Nag]

Hello every one,

I have done optical rotation calculations of number of conformers of a molecule with properties calculation using response, orbeta and velocity keywords as below:

basis
  * library cc-pVDZ
end

property
response 1 .0773178
velocity
orbeta
end
dft
  xc b3lyp
  mult 1
end
cosmo
do_cosmo_smd true
solvent water
end

task dft property 

Later somewhere in the nwchem manual, I see that the "velocity" and "orbeta" are incompatible.

Though the calculated data  matches reasonably well experimental data with the above codes, whether I can accept the data?

Regards

P K Nag

[niri....@gmail.com]

Hi, 

If both velocity and orbeta are requested in the property block, orbeta is disabled. Your results should be fine as the isotropic optical rotation is origin independent in the velocity gauge.

Best,

-Niri

Niri Govind

PNNL