Recent content by zeta

hey thanks that's awesome :)

yes sorry, angles. but they are for the direction cosines, yes? there are a number of compounds I'm doing NMR EFG and chemical shift tensor calculations on, including kaolinite where a b c alpha beta gamma are 5.1535 8.9419 7.3906 91.926 105.046 89.797 thanks for the interest/help

Hi Folks; Trying to run an ewald summation to create a crystal field for a Gaussian98 calculation. Problem is the input file wants crystal translation vectors, but my structure data is in terms of a,b,c alpha beta gamma. It's been a while, how does one go between the two notations? Are the...

there is also batchman http://www.univ-orleans.fr/icoa/batchman/ which has GAMESS and MOPAC included

let me be more specific; anyone able to use icoDyMFoam yet? If so, where do you specify the boundary motion?? I want to incorporate a harmonically vibrating wall into a roughly cylindrical geometry

strictly speaking this is called the Heisenberg model, b/c I>1/2

Are there any practitioners here who could recommend something along the lines of openfoam for doing moving mesh? I've had no joy in using it but then this probably serves to illustrate my limitations more than anything

It's probably not wise me blowing what little captial I have at this forum being a newb and all, but I put in an SBIR proposal after grad school for a propulsion system, based around manipulating the dipole moments of water using electric field gradients. The system as proposed was too small to...

Think back to quantum 101 when you calculated the electron energy levels for an isolated hydrogen atom. They were exactly that, discrete levels, which your instructor summarily drew on the board, labelled n=0, n=1, etc etc. Everything was nice, the sun was shining, the birds were singing. Your...

I use and highly recommend abinit tho unfortunately this requires (as someone has said) more than just a little elementary knowledge. However if you go this route, one can go through the tutorials and happily turn out some numbers fairly quickly. I'm told (tho I haven't tried it) molden can be...

sorry I've only just joined, this is prob. a little late... the pheno theory (in terms of magnetization) is in deville et al, PRB 19, 1979, 5666-5688 and I think there is a brief discussion in schlichter, but the appearance of multiple echos may be for a variety of reasons incl ferromagnetism

I got Ziman's Principles of the Theory of Solids, 2nd ed, for five bucks once and would recommend it to a sr undergrad/1st yr grad. Very readable

yeah, ain't physics grand :)

yes, 'hosed' is the right word for it. The underlying problem is the linear dependence of the C-G coefficients unfortunately. However I think you hit the nail viz more information and this is the tack I was taking. The second line is in fact double quantum (the third triple) and my thought was...

Here's what the phases amount to in terms of equations: a*A+b*B*C+c*C d*A+e*B*C+f*C g*A+h*B*C+i*C I would like to solve for A,B,C given the coefficients, which depend on the spin angular momentum quantum numbers of the transitions (r <-> c), as well as Clebsch-Gordon coefficients. In...