Search found 6 matches

by Adam
Sat Nov 08, 2014 2:19 am
Forum: Bader
Topic: Incorrect number of electrons and total charge
Replies: 7
Views: 20415

Re: Incorrect number of electrons and total charge

[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....
by Adam
Thu Nov 06, 2014 10:13 pm
Forum: Bader
Topic: Incorrect number of electrons and total charge
Replies: 7
Views: 20415

Re: Incorrect number of electrons and total charge

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?
by Adam
Thu Nov 06, 2014 3:08 pm
Forum: Bader
Topic: Incorrect number of electrons and total charge
Replies: 7
Views: 20415

Re: Incorrect number of electrons and total charge

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.
by Adam
Thu Nov 06, 2014 6:15 am
Forum: Bader
Topic: Incorrect number of electrons and total charge
Replies: 7
Views: 20415

Incorrect number of electrons and total charge

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 4.0320 1...
by Adam
Fri Dec 02, 2011 3:53 am
Forum: VTSTTools
Topic: peak of NEB barrier has multiple imaginary frequencies...
Replies: 5
Views: 17011

peak of NEB barrier has multiple imaginary frequencies...

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...
by Adam
Wed Mar 23, 2011 10:53 pm
Forum: VTSTTools
Topic: NEB noob seeks tips...
Replies: 0
Views: 14014

NEB noob seeks tips...

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 clus...