UT theoretical chemistry code forum

[quote="graeme"]I just don't understand any residual problems. There is no distinction between the valence and core charges in the Bader analysis. With the reasonable assumption that the 1s electrons are not treated explicitly in your calculation, the total number of electrons makes sense. Please ...

I see, but the partial charges (once the valence of 4 for carbon, six for oxygen and 1 for hydrogen has been subtracted) equals 4. Shouldn't those sum to one as well?

Is this true even if I'm using a standard gaussian basis set? I thought these were explicitly all-electron.

At any rate, do you have any idea why the total charge on the system is +4 rather than +1?

Thanks for your help.

I'm looking at a hydrocarbon system with 13 C, 21 H and 5 O and a proton which should give a total of 138 electrons. However, the result that I get is:

# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 -2.8736 1.5091 2.5185 4 ...

Hello all. I've been using NEB to fine the minimum energy paths between configurations of my transition metal/absorbate systems, but when I look at the geometry at the peak of the barrier I oftentimes find more than one imaginary frequency. Even after increasing the number of beads and zooming in to ...

Hello all. Kudos to whoever had the idea for this forum. It seems like a great resource.


I'm new to NEB calculations, and I'm using the NWCHEM suite to perform calculations on transition metal clusters. I'm trying to determine barriers and reaction paths for adsorption of atoms/molecules on the ...